N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide

C14H20N2O2 — CID 64561657

IUPACN-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide
SMILESO=C(Nc1cccc(CO)c1)C1CCCCCN1
InChIInChI=1S/C14H20N2O2/c17-10-11-5-4-6-12(9-11)16-14(18)13-7-2-1-3-8-15-13/h4-6,9,13,15,17H,1-3,7-8,10H2,(H,16,18)
InChIKeyIPLDWXNIYONPKF-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.65
Rot. Bonds3

About N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide

N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide (PubChem CID 64561657) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide
PubChem CID64561657
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide
SMILESO=C(Nc1cccc(CO)c1)C1CCCCCN1
InChIInChI=1S/C14H20N2O2/c17-10-11-5-4-6-12(9-11)16-14(18)13-7-2-1-3-8-15-13/h4-6,9,13,15,17H,1-3,7-8,10H2,(H,16,18)
InChIKeyIPLDWXNIYONPKF-UHFFFAOYSA-N
XLogP1.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(piperidine-2-carbonylamino)phenyl]acetic acid
CID 65350284
(2R)-N-[3-(methoxymethyl)phenyl]piperidine-2-carboxamide
CID 103808988
N-[3-(methylsulfinylmethyl)phenyl]piperidine-2-carboxamide
CID 119327470
N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119327157
N-[3-(cyclohexyloxymethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119306246
3-(azepane-2-carbonylamino)benzoic acid
CID 64563826
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202
(2S)-N-[3-(methoxymethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119288736
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
N-(3-ethynylphenyl)azepane-2-carboxamide
CID 64564559
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide (CID 64561657) is N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide is O=C(Nc1cccc(CO)c1)C1CCCCCN1.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide?
The InChIKey is IPLDWXNIYONPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-10-11-5-4-6-12(9-11)16-14(18)13-7-2-1-3-8-15-13/h4-6,9,13,15,17H,1-3,7-8,10H2,(H,16,18).
What are the key properties of N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide?
N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide is sourced from PubChem (CID 64561657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).