2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

C20H30ClN3O2 — CID 87014305

IUPAC2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESCCN(CC(=O)NCCCN1CCCCCC1=O)Cc1cccc(Cl)c1
InChIInChI=1S/C20H30ClN3O2/c1-2-23(15-17-8-6-9-18(21)14-17)16-19(25)22-11-7-13-24-12-5-3-4-10-20(24)26/h6,8-9,14H,2-5,7,10-13,15-16H2,1H3,(H,22,25)
InChIKeyQWJHCQRNNPLGOV-UHFFFAOYSA-N
MW379.93 g/mol
LogP3.07
Rot. Bonds9

About 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (PubChem CID 87014305) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
PubChem CID87014305
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESCCN(CC(=O)NCCCN1CCCCCC1=O)Cc1cccc(Cl)c1
InChIInChI=1S/C20H30ClN3O2/c1-2-23(15-17-8-6-9-18(21)14-17)16-19(25)22-11-7-13-24-12-5-3-4-10-20(24)26/h6,8-9,14H,2-5,7,10-13,15-16H2,1H3,(H,22,25)
InChIKeyQWJHCQRNNPLGOV-UHFFFAOYSA-N
XLogP3.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977003
2-[(4-chlorophenyl)methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 87013297
2-(diethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977577
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
2-[1-(3-chlorophenyl)ethyl-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 87014789
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8599590
2-[(3-cyanophenyl)methyl-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86931104
2-[(3-chlorophenyl)methyl-ethylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 52682345
N-benzyl-2-[(3-chlorophenyl)methyl-ethylamino]acetamide
CID 52682333
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
2-[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 87014913
2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 52682337

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (CID 87014305) is 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is CCN(CC(=O)NCCCN1CCCCCC1=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The InChIKey is QWJHCQRNNPLGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-2-23(15-17-8-6-9-18(21)14-17)16-19(25)22-11-7-13-24-12-5-3-4-10-20(24)26/h6,8-9,14H,2-5,7,10-13,15-16H2,1H3,(H,22,25).
What are the key properties of 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide has a molecular weight of 379.93 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is sourced from PubChem (CID 87014305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).