butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C32H60N4O4 — CID 155719113

IUPACbutane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESC/C=N/C(C)=C(\C)c1ccc(CNC)cc1.C=O.CC.CC(C)(C)CC(=O)N1CCC(O)C1.CCCC.NC=O
InChIInChI=1S/C14H20N2.C10H19NO2.C4H10.C2H6.CH3NO.CH2O/c1-5-16-12(3)11(2)14-8-6-13(7-9-14)10-15-4;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-3-4-2;1-2;2-1-3;1-2/h5-9,15H,10H2,1-4H3;8,12H,4-7H2,1-3H3;3-4H2,1-2H3;1-2H3;1H,(H2,2,3);1H2/b12-11+,16-5+;;;;;
InChIKeyGCIMPHOAZFOPHK-SJIJUNCCSA-N
MW564.86 g/mol
LogP6.01
Rot. Bonds6

About butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 155719113) has the molecular formula C32H60N4O4 and a molecular weight of 564.86 g/mol. Its IUPAC name is butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Namebutane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID155719113
Molecular FormulaC32H60N4O4
Molecular Weight564.86 g/mol
Exact Mass564.46
IUPAC Namebutane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESC/C=N/C(C)=C(\C)c1ccc(CNC)cc1.C=O.CC.CC(C)(C)CC(=O)N1CCC(O)C1.CCCC.NC=O
InChIInChI=1S/C14H20N2.C10H19NO2.C4H10.C2H6.CH3NO.CH2O/c1-5-16-12(3)11(2)14-8-6-13(7-9-14)10-15-4;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-3-4-2;1-2;2-1-3;1-2/h5-9,15H,10H2,1-4H3;8,12H,4-7H2,1-3H3;3-4H2,1-2H3;1-2H3;1H,(H2,2,3);1H2/b12-11+,16-5+;;;;;
InChIKeyGCIMPHOAZFOPHK-SJIJUNCCSA-N
XLogP6.01
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 155719146
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
ethane;ethenamine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 157028597
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide
CID 166459667
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
potassium;azanide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;prop-1-ene
CID 176931826
butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
1-(4-ethynylphenyl)-N-methylmethanamine;formaldehyde;hydrazine;N-[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]methanesulfonamide
CID 170612982
ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
CID 170613697
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide
CID 170613167

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 155719113) is butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is C/C=N/C(C)=C(\C)c1ccc(CNC)cc1.C=O.CC.CC(C)(C)CC(=O)N1CCC(O)C1.CCCC.NC=O.
What is the InChIKey of butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is GCIMPHOAZFOPHK-SJIJUNCCSA-N. The full InChI is InChI=1S/C14H20N2.C10H19NO2.C4H10.C2H6.CH3NO.CH2O/c1-5-16-12(3)11(2)14-8-6-13(7-9-14)10-15-4;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-3-4-2;1-2;2-1-3;1-2/h5-9,15H,10H2,1-4H3;8,12H,4-7H2,1-3H3;3-4H2,1-2H3;1-2H3;1H,(H2,2,3);1H2/b12-11+,16-5+;;;;;.
What are the key properties of butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 564.86 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 155719113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).