2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide

C21H32N4O — CID 94087208

IUPAC2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CN1CCCN(c2ccccc2C#N)CC1
InChIInChI=1S/C21H32N4O/c1-17(2)9-10-18(3)23-21(26)16-24-11-6-12-25(14-13-24)20-8-5-4-7-19(20)15-22/h4-5,7-8,17-18H,6,9-14,16H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyQTSUXXWRBZFFDM-SFHVURJKSA-N
MW356.51 g/mol
LogP3.01
Rot. Bonds7

About 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide

2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide (PubChem CID 94087208) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
PubChem CID94087208
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CN1CCCN(c2ccccc2C#N)CC1
InChIInChI=1S/C21H32N4O/c1-17(2)9-10-18(3)23-21(26)16-24-11-6-12-25(14-13-24)20-8-5-4-7-19(20)15-22/h4-5,7-8,17-18H,6,9-14,16H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyQTSUXXWRBZFFDM-SFHVURJKSA-N
XLogP3.01
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(1-cyclopropylethyl)acetamide
CID 51080693
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 60511172
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 60511148
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60510944
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylacetamide
CID 47055801
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 47055775
2-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 32720430
methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60510846
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 8529187
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 60500646

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The IUPAC name of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide (CID 94087208) is 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The canonical SMILES for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide is CC(C)CC[C@H](C)NC(=O)CN1CCCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The InChIKey is QTSUXXWRBZFFDM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N4O/c1-17(2)9-10-18(3)23-21(26)16-24-11-6-12-25(14-13-24)20-8-5-4-7-19(20)15-22/h4-5,7-8,17-18H,6,9-14,16H2,1-3H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide has a molecular weight of 356.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide is sourced from PubChem (CID 94087208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).