2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide

C23H29ClN4O2 — CID 78898020

IUPAC2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(NC(=O)CN1CCCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H29ClN4O2/c1-25-23(30)22(19-6-3-2-4-7-19)26-21(29)17-28-13-5-12-27(14-15-28)16-18-8-10-20(24)11-9-18/h2-4,6-11,22H,5,12-17H2,1H3,(H,25,30)(H,26,29)
InChIKeyPWPVOXDQHMICBP-UHFFFAOYSA-N
MW428.96 g/mol
LogP2.45
Rot. Bonds7

About 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide

2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 78898020) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide
PubChem CID78898020
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(NC(=O)CN1CCCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H29ClN4O2/c1-25-23(30)22(19-6-3-2-4-7-19)26-21(29)17-28-13-5-12-27(14-15-28)16-18-8-10-20(24)11-9-18/h2-4,6-11,22H,5,12-17H2,1H3,(H,25,30)(H,26,29)
InChIKeyPWPVOXDQHMICBP-UHFFFAOYSA-N
XLogP2.45
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide with MolForge

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 18151861
N-[1-(4-chlorophenyl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 42914266
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130606
(2R)-N-methyl-2-[[2-(4-methylphenyl)acetyl]amino]-2-phenylacetamide
CID 71906698
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22194707
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8693460
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 6464684
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55355595
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 8710475
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 30725870
N-[(4-chlorophenyl)-phenylmethyl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281440

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide (CID 78898020) is 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)C(NC(=O)CN1CCCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is PWPVOXDQHMICBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-25-23(30)22(19-6-3-2-4-7-19)26-21(29)17-28-13-5-12-27(14-15-28)16-18-8-10-20(24)11-9-18/h2-4,6-11,22H,5,12-17H2,1H3,(H,25,30)(H,26,29).
What are the key properties of 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide?
2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 428.96 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 78898020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).