2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide

C21H31N5O — CID 125160415

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
SMILESCc1nccn1CC[C@H](NC(=O)CN1CCCN(C)CC1)c1ccccc1
InChIInChI=1S/C21H31N5O/c1-18-22-10-14-26(18)13-9-20(19-7-4-3-5-8-19)23-21(27)17-25-12-6-11-24(2)15-16-25/h3-5,7-8,10,14,20H,6,9,11-13,15-17H2,1-2H3,(H,23,27)/t20-/m0/s1
InChIKeyBIRYZQACGSZIBP-FQEVSTJZSA-N
MW369.51 g/mol
LogP2.08
Rot. Bonds7

About 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide

2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide (PubChem CID 125160415) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
PubChem CID125160415
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
SMILESCc1nccn1CC[C@H](NC(=O)CN1CCCN(C)CC1)c1ccccc1
InChIInChI=1S/C21H31N5O/c1-18-22-10-14-26(18)13-9-20(19-7-4-3-5-8-19)23-21(27)17-25-12-6-11-24(2)15-16-25/h3-5,7-8,10,14,20H,6,9,11-13,15-17H2,1-2H3,(H,23,27)/t20-/m0/s1
InChIKeyBIRYZQACGSZIBP-FQEVSTJZSA-N
XLogP2.08
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide (CID 125160415) is 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide is Cc1nccn1CC[C@H](NC(=O)CN1CCCN(C)CC1)c1ccccc1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide?
The InChIKey is BIRYZQACGSZIBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N5O/c1-18-22-10-14-26(18)13-9-20(19-7-4-3-5-8-19)23-21(27)17-25-12-6-11-24(2)15-16-25/h3-5,7-8,10,14,20H,6,9,11-13,15-17H2,1-2H3,(H,23,27)/t20-/m0/s1.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide?
2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide has a molecular weight of 369.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide is sourced from PubChem (CID 125160415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).