N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid

C38H48N6O8 — CID 144547113

IUPACN-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid
SMILESCC(=O)NCCNC(=O)c1cccc(OCC(C)(O)C2CCCC2)c1.O=CO.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(O)cc2)c2cc(OC)ccc21
InChIInChI=1S/C19H28N2O4.C18H18N4O2.CH2O2/c1-14(22)20-10-11-21-18(23)15-6-5-9-17(12-15)25-13-19(2,24)16-7-3-4-8-16;1-11(19)22-16-8-7-14(24-2)9-15(16)18(21-10-17(22)20)12-3-5-13(23)6-4-12;2-1-3/h5-6,9,12,16,24H,3-4,7-8,10-11,13H2,1-2H3,(H,20,22)(H,21,23);3-9,19-20,23H,10H2,1-2H3;1H,(H,2,3)/b;19-11+,20-17+;
InChIKeyIAIGPQQCGJKYHQ-MYJNBIMMSA-N
MW716.84 g/mol
LogP4.61
Rot. Bonds10

About N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid

N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid (PubChem CID 144547113) has the molecular formula C38H48N6O8 and a molecular weight of 716.84 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid
PubChem CID144547113
Molecular FormulaC38H48N6O8
Molecular Weight716.84 g/mol
Exact Mass716.35
IUPAC NameN-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid
SMILESCC(=O)NCCNC(=O)c1cccc(OCC(C)(O)C2CCCC2)c1.O=CO.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(O)cc2)c2cc(OC)ccc21
InChIInChI=1S/C19H28N2O4.C18H18N4O2.CH2O2/c1-14(22)20-10-11-21-18(23)15-6-5-9-17(12-15)25-13-19(2,24)16-7-3-4-8-16;1-11(19)22-16-8-7-14(24-2)9-15(16)18(21-10-17(22)20)12-3-5-13(23)6-4-12;2-1-3/h5-6,9,12,16,24H,3-4,7-8,10-11,13H2,1-2H3,(H,20,22)(H,21,23);3-9,19-20,23H,10H2,1-2H3;1H,(H,2,3)/b;19-11+,20-17+;
InChIKeyIAIGPQQCGJKYHQ-MYJNBIMMSA-N
XLogP4.61
TPSA217.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 54.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
N-[2-[2-[2-[2-[2-[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybenzamide
CID 144853127
3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid
CID 123647429
N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
CID 144853228
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
N-[2-[acetyl(cycloheptyl)amino]ethyl]-3-methoxybenzamide
CID 113056703
N-[2-(cyclopentanecarbonylamino)ethyl]-3-methoxybenzamide
CID 134039540
N-ethylacetamide;[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenoxy]methyl-trimethyl-λ4-sulfane
CID 144853230
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 144546666
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid?
The IUPAC name of N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid (CID 144547113) is N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid.
What is the SMILES notation for N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid?
The canonical SMILES for N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid is CC(=O)NCCNC(=O)c1cccc(OCC(C)(O)C2CCCC2)c1.O=CO.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(O)cc2)c2cc(OC)ccc21.
What is the InChIKey of N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid?
The InChIKey is IAIGPQQCGJKYHQ-MYJNBIMMSA-N. The full InChI is InChI=1S/C19H28N2O4.C18H18N4O2.CH2O2/c1-14(22)20-10-11-21-18(23)15-6-5-9-17(12-15)25-13-19(2,24)16-7-3-4-8-16;1-11(19)22-16-8-7-14(24-2)9-15(16)18(21-10-17(22)20)12-3-5-13(23)6-4-12;2-1-3/h5-6,9,12,16,24H,3-4,7-8,10-11,13H2,1-2H3,(H,20,22)(H,21,23);3-9,19-20,23H,10H2,1-2H3;1H,(H,2,3)/b;19-11+,20-17+;.
What are the key properties of N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid?
N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid has a molecular weight of 716.84 g/mol, XLogP of 4.61, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid is sourced from PubChem (CID 144547113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).