butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine

C40H60N6O6 — CID 162740582

IUPACbutan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine
SMILESCCC(C)=O.CCNC.CO.O=CO.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)ccc1O)c1ccc(CN2CCN(Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C31H37N5O2.C4H8O.C3H9N.CH2O2.CH4O/c1-22(2)26-9-12-29(38)28(18-26)31(33)36(30(32)21-37)27-10-7-24(8-11-27)19-34-13-15-35(16-14-34)20-25-6-4-5-23(3)17-25;1-3-4(2)5;1-3-4-2;2-1-3;1-2/h4-12,17-18,21-22,32-33,38H,13-16,19-20H2,1-3H3;3H2,1-2H3;4H,3H2,1-2H3;1H,(H,2,3);2H,1H3/b32-30+,33-31+;;;;
InChIKeyOEAQCVSGUCOCAE-YUTGSOKGSA-N
MW720.96 g/mol
LogP5.67
Rot. Bonds10

About butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine

butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine (PubChem CID 162740582) has the molecular formula C40H60N6O6 and a molecular weight of 720.96 g/mol. Its IUPAC name is butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine.

Molecular Properties

Compound Namebutan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine
PubChem CID162740582
Molecular FormulaC40H60N6O6
Molecular Weight720.96 g/mol
Exact Mass720.46
IUPAC Namebutan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine
SMILESCCC(C)=O.CCNC.CO.O=CO.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)ccc1O)c1ccc(CN2CCN(Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C31H37N5O2.C4H8O.C3H9N.CH2O2.CH4O/c1-22(2)26-9-12-29(38)28(18-26)31(33)36(30(32)21-37)27-10-7-24(8-11-27)19-34-13-15-35(16-14-34)20-25-6-4-5-23(3)17-25;1-3-4(2)5;1-3-4-2;2-1-3;1-2/h4-12,17-18,21-22,32-33,38H,13-16,19-20H2,1-3H3;3H2,1-2H3;4H,3H2,1-2H3;1H,(H,2,3);2H,1H3/b32-30+,33-31+;;;;
InChIKeyOEAQCVSGUCOCAE-YUTGSOKGSA-N
XLogP5.67
TPSA181.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 55.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine
CID 142606011
N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide
CID 177202135
N-amino-N-[4-[[4-(4-aminobutanoyl)piperazin-1-yl]methyl]phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
CID 155064571
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 162740651
2-hydroxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-propan-2-ylbenzamide
CID 110166202
N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
CID 143939976
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 162740638
N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide
CID 167018945
N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide
CID 176679791

Frequently Asked Questions

What is the IUPAC name of butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine?
The IUPAC name of butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine (CID 162740582) is butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine.
What is the SMILES notation for butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine?
The canonical SMILES for butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine is CCC(C)=O.CCNC.CO.O=CO.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)ccc1O)c1ccc(CN2CCN(Cc3cccc(C)c3)CC2)cc1.
What is the InChIKey of butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine?
The InChIKey is OEAQCVSGUCOCAE-YUTGSOKGSA-N. The full InChI is InChI=1S/C31H37N5O2.C4H8O.C3H9N.CH2O2.CH4O/c1-22(2)26-9-12-29(38)28(18-26)31(33)36(30(32)21-37)27-10-7-24(8-11-27)19-34-13-15-35(16-14-34)20-25-6-4-5-23(3)17-25;1-3-4(2)5;1-3-4-2;2-1-3;1-2/h4-12,17-18,21-22,32-33,38H,13-16,19-20H2,1-3H3;3H2,1-2H3;4H,3H2,1-2H3;1H,(H,2,3);2H,1H3/b32-30+,33-31+;;;;.
What are the key properties of butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine?
butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine has a molecular weight of 720.96 g/mol, XLogP of 5.67, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;formic acid;2-hydroxy-N-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;methanol;N-methylethanamine is sourced from PubChem (CID 162740582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).