2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide

C21H33N3O2 — CID 55864033

IUPAC2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2CCCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C21H33N3O2/c1-26-20-10-5-9-19(15-20)22-21(25)17-24-12-6-11-23(13-14-24)16-18-7-3-2-4-8-18/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3,(H,22,25)
InChIKeyCAESSXAUZBWJQW-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 55864033) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID55864033
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2CCCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C21H33N3O2/c1-26-20-10-5-9-19(15-20)22-21(25)17-24-12-6-11-23(13-14-24)16-18-7-3-2-4-8-18/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3,(H,22,25)
InChIKeyCAESSXAUZBWJQW-UHFFFAOYSA-N
XLogP3.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
2-[3-(hydroxymethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 60642548
2-[3-(aminomethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide;hydrochloride
CID 119915580
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
2-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 55987318
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
N-(3-methoxyphenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119921880
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
CID 55864288
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 55864159
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1443713
2-(azepan-1-yl)-N-[3-(2-methoxyethoxy)phenyl]acetamide
CID 54814501
1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 16909601

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide (CID 55864033) is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2CCCN(CC3CCCCC3)CC2)c1.
What is the InChIKey of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is CAESSXAUZBWJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-26-20-10-5-9-19(15-20)22-21(25)17-24-12-6-11-23(13-14-24)16-18-7-3-2-4-8-18/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3,(H,22,25).
What are the key properties of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide?
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 359.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 55864033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).