N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide

C17H27N3O — CID 120704106

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C17H27N3O/c1-18-13-17(21)19-12-15-6-8-16(9-7-15)14-20-10-4-2-3-5-11-20/h6-9,18H,2-5,10-14H2,1H3,(H,19,21)
InChIKeyBHYZEVBAVIXXPC-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.90
Rot. Bonds6

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide (PubChem CID 120704106) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
PubChem CID120704106
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C17H27N3O/c1-18-13-17(21)19-12-15-6-8-16(9-7-15)14-20-10-4-2-3-5-11-20/h6-9,18H,2-5,10-14H2,1H3,(H,19,21)
InChIKeyBHYZEVBAVIXXPC-UHFFFAOYSA-N
XLogP1.90
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
CID 119867293
2-(2-methoxyethylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119836256
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
2-(4-methylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743222
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602273
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
2,6-difluoro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 51232553
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512355

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide (CID 120704106) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide is CNCC(=O)NCc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide?
The InChIKey is BHYZEVBAVIXXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-18-13-17(21)19-12-15-6-8-16(9-7-15)14-20-10-4-2-3-5-11-20/h6-9,18H,2-5,10-14H2,1H3,(H,19,21).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide has a molecular weight of 289.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide is sourced from PubChem (CID 120704106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).