N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide

C14H19N3O3 — CID 62997925

IUPACN-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCC(O)c1cccc(NC(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C14H19N3O3/c1-10(18)11-3-2-4-12(9-11)16-14(20)17-7-5-13(19)15-6-8-17/h2-4,9-10,18H,5-8H2,1H3,(H,15,19)(H,16,20)
InChIKeyQNLGTBPTSHGSBW-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.09
Rot. Bonds2

About N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 62997925) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID62997925
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCC(O)c1cccc(NC(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C14H19N3O3/c1-10(18)11-3-2-4-12(9-11)16-14(20)17-7-5-13(19)15-6-8-17/h2-4,9-10,18H,5-8H2,1H3,(H,15,19)(H,16,20)
InChIKeyQNLGTBPTSHGSBW-UHFFFAOYSA-N
XLogP1.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 55134304
N-[3-(1-hydroxyethyl)phenyl]piperidine-1-carboxamide
CID 61348004
N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60969059
1-N-[3-(1-hydroxyethyl)phenyl]piperidine-1,4-dicarboxamide
CID 61347794
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]acetamide
CID 62044906
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130
5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 95977879
1-(2-anilinoacetyl)-1,4-diazepan-5-one
CID 63004979
N-[(1S)-1,2-diphenylethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95306843
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 62997925) is N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide is CC(O)c1cccc(NC(=O)N2CCNC(=O)CC2)c1.
What is the InChIKey of N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is QNLGTBPTSHGSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(18)11-3-2-4-12(9-11)16-14(20)17-7-5-13(19)15-6-8-17/h2-4,9-10,18H,5-8H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 62997925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).