2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

C29H37ClN4O3 — CID 3872641

IUPAC2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C29H37ClN4O3/c1-3-22-7-5-8-23(4-2)28(22)31-26(35)20-32-13-6-14-33(16-15-32)29(37)24-17-27(36)34(19-24)18-21-9-11-25(30)12-10-21/h5,7-12,24H,3-4,6,13-20H2,1-2H3,(H,31,35)
InChIKeyMQSIARGGRYZKDJ-UHFFFAOYSA-N
MW525.09 g/mol
LogP3.99
Rot. Bonds8

About 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 3872641) has the molecular formula C29H37ClN4O3 and a molecular weight of 525.09 g/mol. Its IUPAC name is 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
PubChem CID3872641
Molecular FormulaC29H37ClN4O3
Molecular Weight525.09 g/mol
Exact Mass524.26
IUPAC Name2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C29H37ClN4O3/c1-3-22-7-5-8-23(4-2)28(22)31-26(35)20-32-13-6-14-33(16-15-32)29(37)24-17-27(36)34(19-24)18-21-9-11-25(30)12-10-21/h5,7-12,24H,3-4,6,13-20H2,1-2H3,(H,31,35)
InChIKeyMQSIARGGRYZKDJ-UHFFFAOYSA-N
XLogP3.99
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23854510
1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23941248
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 43020067
N-(2,6-dimethylphenyl)-2-[4-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 46809500
N-ethyl-2-[4-[(3S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 97274799
2-[4-(1-benzylpiperidine-3-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55987825
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3819506
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
CID 25362673
2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 74224973
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (CID 3872641) is 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is MQSIARGGRYZKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O3/c1-3-22-7-5-8-23(4-2)28(22)31-26(35)20-32-13-6-14-33(16-15-32)29(37)24-17-27(36)34(19-24)18-21-9-11-25(30)12-10-21/h5,7-12,24H,3-4,6,13-20H2,1-2H3,(H,31,35).
What are the key properties of 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 525.09 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 3872641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).