3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride

C20H27Cl2N3O — CID 119845030

IUPAC3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
SMILESCC1CCCN(Cc2ccc(NC(=O)c3cccc(N)c3)cc2)C1.Cl.Cl
InChIInChI=1S/C20H25N3O.2ClH/c1-15-4-3-11-23(13-15)14-16-7-9-19(10-8-16)22-20(24)17-5-2-6-18(21)12-17;;/h2,5-10,12,15H,3-4,11,13-14,21H2,1H3,(H,22,24);2*1H
InChIKeyYPKDPFXTRRNGEF-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.60
Rot. Bonds4

About 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride

3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride (PubChem CID 119845030) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
PubChem CID119845030
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
SMILESCC1CCCN(Cc2ccc(NC(=O)c3cccc(N)c3)cc2)C1.Cl.Cl
InChIInChI=1S/C20H25N3O.2ClH/c1-15-4-3-11-23(13-15)14-16-7-9-19(10-8-16)22-20(24)17-5-2-6-18(21)12-17;;/h2,5-10,12,15H,3-4,11,13-14,21H2,1H3,(H,22,24);2*1H
InChIKeyYPKDPFXTRRNGEF-UHFFFAOYSA-N
XLogP4.60
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 55729046
N-(4-carbamoylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 38105189
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55715197
N-(3,5-dimethylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 93490429
3-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119845555
3-[(3-methylpiperidin-1-yl)methyl]benzohydrazide
CID 63568661
3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
CID 83960991
N-(3,4-difluorophenyl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283469
(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride
CID 119845028
N-[4-(diethylaminomethyl)phenyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 99953059
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92683111
3-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119848746

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride?
The IUPAC name of 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride (CID 119845030) is 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride is CC1CCCN(Cc2ccc(NC(=O)c3cccc(N)c3)cc2)C1.Cl.Cl.
What is the InChIKey of 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride?
The InChIKey is YPKDPFXTRRNGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2ClH/c1-15-4-3-11-23(13-15)14-16-7-9-19(10-8-16)22-20(24)17-5-2-6-18(21)12-17;;/h2,5-10,12,15H,3-4,11,13-14,21H2,1H3,(H,22,24);2*1H.
What are the key properties of 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride?
3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride has a molecular weight of 396.36 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 119845030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).