1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide

C17H23N3O3 — CID 74246478

IUPAC1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2CCN(Cc3ccccc3)CC(O)C2)CC1
InChIInChI=1S/C17H23N3O3/c18-15(22)17(6-7-17)16(23)20-9-8-19(11-14(21)12-20)10-13-4-2-1-3-5-13/h1-5,14,21H,6-12H2,(H2,18,22)
InChIKeyDSGVENMVWDLCRH-UHFFFAOYSA-N
MW317.39 g/mol
LogP-0.04
Rot. Bonds4

About 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide

1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide (PubChem CID 74246478) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
PubChem CID74246478
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2CCN(Cc3ccccc3)CC(O)C2)CC1
InChIInChI=1S/C17H23N3O3/c18-15(22)17(6-7-17)16(23)20-9-8-19(11-14(21)12-20)10-13-4-2-1-3-5-13/h1-5,14,21H,6-12H2,(H2,18,22)
InChIKeyDSGVENMVWDLCRH-UHFFFAOYSA-N
XLogP-0.04
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
CID 97276592
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 97277591
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
CID 97278011
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121
1-(4-benzylpiperazine-1-carbonyl)-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 108978115
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
1-benzyl-3-hydroxypiperidine-4-carboxamide
CID 146447166

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide (CID 74246478) is 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide is NC(=O)C1(C(=O)N2CCN(Cc3ccccc3)CC(O)C2)CC1.
What is the InChIKey of 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is DSGVENMVWDLCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c18-15(22)17(6-7-17)16(23)20-9-8-19(11-14(21)12-20)10-13-4-2-1-3-5-13/h1-5,14,21H,6-12H2,(H2,18,22).
What are the key properties of 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide?
1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 317.39 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 74246478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).