N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide

C15H23N3O2 — CID 104848512

IUPACN-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide
SMILESCOc1cc(CN)ccc1NC(=O)N1CCCCCC1
InChIInChI=1S/C15H23N3O2/c1-20-14-10-12(11-16)6-7-13(14)17-15(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11,16H2,1H3,(H,17,19)
InChIKeyZBTNEQYBLVWZAN-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.56
Rot. Bonds3

About N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide

N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide (PubChem CID 104848512) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide
PubChem CID104848512
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide
SMILESCOc1cc(CN)ccc1NC(=O)N1CCCCCC1
InChIInChI=1S/C15H23N3O2/c1-20-14-10-12(11-16)6-7-13(14)17-15(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11,16H2,1H3,(H,17,19)
InChIKeyZBTNEQYBLVWZAN-UHFFFAOYSA-N
XLogP2.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(aminomethyl)-2-methoxyphenyl]-2-cyclohexylacetamide
CID 104847616
N-[4-(aminomethyl)-2-methoxyphenyl]pyrrolidine-1-sulfonamide
CID 104847754
(3S)-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7372009
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-piperidin-1-ylpropan-1-one
CID 43115873
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N-[2-(aminomethyl)-6-methoxyphenyl]azepane-1-carboxamide
CID 107467309
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]azocane-1-carboxamide
CID 71935966
N-(2-methoxyphenyl)-4-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 27869689
1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea
CID 113460330
3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
CID 104848503
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
N-(2-amino-5-methoxyphenyl)piperidine-1-carboxamide
CID 79155990

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide (CID 104848512) is N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide is COc1cc(CN)ccc1NC(=O)N1CCCCCC1.
What is the InChIKey of N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide?
The InChIKey is ZBTNEQYBLVWZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-20-14-10-12(11-16)6-7-13(14)17-15(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11,16H2,1H3,(H,17,19).
What are the key properties of N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide?
N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide is sourced from PubChem (CID 104848512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).