(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone

C21H27N3O — CID 119947007

IUPAC(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccccc1)CC1CCN(C(=O)c2ccccc2N)CC1
InChIInChI=1S/C21H27N3O/c1-23(15-17-7-3-2-4-8-17)16-18-11-13-24(14-12-18)21(25)19-9-5-6-10-20(19)22/h2-10,18H,11-16,22H2,1H3
InChIKeyMWOHKWWUOOCKPP-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.25
Rot. Bonds5

About (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone

(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 119947007) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
PubChem CID119947007
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCN(Cc1ccccc1)CC1CCN(C(=O)c2ccccc2N)CC1
InChIInChI=1S/C21H27N3O/c1-23(15-17-7-3-2-4-8-17)16-18-11-13-24(14-12-18)21(25)19-9-5-6-10-20(19)22/h2-10,18H,11-16,22H2,1H3
InChIKeyMWOHKWWUOOCKPP-UHFFFAOYSA-N
XLogP3.25
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-aminophenyl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 60959683
(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875254
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 119875257
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one
CID 119875253
(5S)-5-[4-[[benzyl(methyl)amino]methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 95174347
N-[1-(2-aminobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide;hydrochloride
CID 119945365
(3-aminocyclohexyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875229
(3-amino-2-methylphenyl)-(4-benzylpiperidin-1-yl)methanone
CID 28723214
(2-aminophenyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 119945201
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
(2-aminophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60959685

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone (CID 119947007) is (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone is CN(Cc1ccccc1)CC1CCN(C(=O)c2ccccc2N)CC1.
What is the InChIKey of (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is MWOHKWWUOOCKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23(15-17-7-3-2-4-8-17)16-18-11-13-24(14-12-18)21(25)19-9-5-6-10-20(19)22/h2-10,18H,11-16,22H2,1H3.
What are the key properties of (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone?
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 337.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 119947007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).