2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide

C25H32ClN3O2 — CID 95767762

IUPAC2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESCC(C)CN1CCCN(C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)CC1
InChIInChI=1S/C25H32ClN3O2/c1-19(2)18-28-13-8-14-29(16-15-28)24(30)17-23(20-9-4-3-5-10-20)27-25(31)21-11-6-7-12-22(21)26/h3-7,9-12,19,23H,8,13-18H2,1-2H3,(H,27,31)/t23-/m0/s1
InChIKeyASUKKZDGMBETDH-QHCPKHFHSA-N
MW442.00 g/mol
LogP4.39
Rot. Bonds7

About 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 95767762) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID95767762
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESCC(C)CN1CCCN(C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)CC1
InChIInChI=1S/C25H32ClN3O2/c1-19(2)18-28-13-8-14-29(16-15-28)24(30)17-23(20-9-4-3-5-10-20)27-25(31)21-11-6-7-12-22(21)26/h3-7,9-12,19,23H,8,13-18H2,1-2H3,(H,27,31)/t23-/m0/s1
InChIKeyASUKKZDGMBETDH-QHCPKHFHSA-N
XLogP4.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 78800152
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2-chloro-N-[3-(4-cyclopentylpiperazin-1-yl)-3-oxo-1-phenylpropyl]benzamide
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2-chloro-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide
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CID 51534256
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N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
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2-chloro-N-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide (CID 95767762) is 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide is CC(C)CN1CCCN(C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)CC1.
What is the InChIKey of 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is ASUKKZDGMBETDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-19(2)18-28-13-8-14-29(16-15-28)24(30)17-23(20-9-4-3-5-10-20)27-25(31)21-11-6-7-12-22(21)26/h3-7,9-12,19,23H,8,13-18H2,1-2H3,(H,27,31)/t23-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 442.00 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 95767762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).