N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide

C14H21N3O2 — CID 79152962

IUPACN-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide
SMILESNc1ccc(O)c(CNC(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H21N3O2/c15-12-5-6-13(18)11(9-12)10-16-14(19)17-7-3-1-2-4-8-17/h5-6,9,18H,1-4,7-8,10,15H2,(H,16,19)
InChIKeyXZTRTVYJAJFWNP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.06
Rot. Bonds2

About N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide

N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide (PubChem CID 79152962) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide
PubChem CID79152962
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide
SMILESNc1ccc(O)c(CNC(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H21N3O2/c15-12-5-6-13(18)11(9-12)10-16-14(19)17-7-3-1-2-4-8-17/h5-6,9,18H,1-4,7-8,10,15H2,(H,16,19)
InChIKeyXZTRTVYJAJFWNP-UHFFFAOYSA-N
XLogP2.06
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[(5-amino-2-methoxyphenyl)methyl]azepane-1-carboxamide
CID 79153050
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
N-(4-amino-2-hydroxyphenyl)pyrrolidine-1-carboxamide
CID 91075278
N-[(5-amino-2-hydroxyphenyl)methyl]propanamide
CID 43548596
N-[(5-amino-2-hydroxyphenyl)methyl]-2-cyclopentylacetamide
CID 60773770
1-[(5-amino-2-hydroxyphenyl)methyl]-3-cyclopropylurea
CID 62697958
N-[(2,4-difluorophenyl)methyl]azepane-1-carboxamide
CID 115598132
N-[(5-amino-2-hydroxyphenyl)methyl]-2-hydroxybenzamide
CID 43548729
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
N-[(5-amino-1H-pyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 79529402

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide?
The IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide (CID 79152962) is N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide?
The canonical SMILES for N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide is Nc1ccc(O)c(CNC(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide?
The InChIKey is XZTRTVYJAJFWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-12-5-6-13(18)11(9-12)10-16-14(19)17-7-3-1-2-4-8-17/h5-6,9,18H,1-4,7-8,10,15H2,(H,16,19).
What are the key properties of N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide?
N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-hydroxyphenyl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 79152962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).