N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide

C14H19ClN4O2 — CID 65361182

IUPACN-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide
SMILESNc1ccc(NC(=O)CCN2CCCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C14H19ClN4O2/c15-11-8-10(16)2-3-12(11)18-13(20)4-7-19-6-1-5-17-14(21)9-19/h2-3,8H,1,4-7,9,16H2,(H,17,21)(H,18,20)
InChIKeyYVCADJYKSRLSPV-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.07
Rot. Bonds4

About N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide

N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide (PubChem CID 65361182) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.78 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide
PubChem CID65361182
Molecular FormulaC14H19ClN4O2
Molecular Weight310.78 g/mol
Exact Mass310.12
IUPAC NameN-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide
SMILESNc1ccc(NC(=O)CCN2CCCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C14H19ClN4O2/c15-11-8-10(16)2-3-12(11)18-13(20)4-7-19-6-1-5-17-14(21)9-19/h2-3,8H,1,4-7,9,16H2,(H,17,21)(H,18,20)
InChIKeyYVCADJYKSRLSPV-UHFFFAOYSA-N
XLogP1.07
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-chlorophenyl)-2-(3-oxo-1,4-diazepan-1-yl)acetamide
CID 65361365
N-(5-amino-2-fluorophenyl)-3-(3-oxopiperazin-1-yl)propanamide
CID 16779095
N-(4-amino-2-chlorophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 62986506
N-(4-amino-2-methylphenyl)-2-(3-oxo-1,4-diazepan-1-yl)acetamide
CID 65361414
N-(4-amino-2-chlorophenyl)-4-pyrrolidin-1-ylbutanamide
CID 16778868
N-(4-amino-2-chlorophenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
CID 63004252
N-(2-chlorophenyl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340912
N-(2-chloro-4-fluorophenyl)-2-(3-oxopiperazin-1-yl)acetamide
CID 8962997
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
N-(5-amino-2-methylphenyl)-3-(4-methyl-3-oxopiperazin-1-yl)propanamide
CID 64681109
N-(4-amino-2-chlorophenyl)-3-(3-bromo-2-oxo-1-pyridinyl)propanamide
CID 114760129
N-(4-amino-2-chlorophenyl)-4-(3-hydroxy-3-methylpyrrolidin-1-yl)butanamide
CID 103355525

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide (CID 65361182) is N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide is Nc1ccc(NC(=O)CCN2CCCNC(=O)C2)c(Cl)c1.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide?
The InChIKey is YVCADJYKSRLSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c15-11-8-10(16)2-3-12(11)18-13(20)4-7-19-6-1-5-17-14(21)9-19/h2-3,8H,1,4-7,9,16H2,(H,17,21)(H,18,20).
What are the key properties of N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide?
N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide has a molecular weight of 310.78 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chlorophenyl)-3-(3-oxo-1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 65361182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).