3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride

C19H33Cl3N4O — CID 119903541

IUPAC3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride
SMILESCN1CCC(CNC(=O)c2cccc(N)c2)(N2CCCCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H30N4O.3ClH/c1-22-12-8-19(9-13-22,23-10-3-2-4-11-23)15-21-18(24)16-6-5-7-17(20)14-16;;;/h5-7,14H,2-4,8-13,15,20H2,1H3,(H,21,24);3*1H
InChIKeyUDNBSYRVANSAKW-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.21
Rot. Bonds4

About 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride

3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride (PubChem CID 119903541) has the molecular formula C19H33Cl3N4O and a molecular weight of 439.86 g/mol. Its IUPAC name is 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride
PubChem CID119903541
Molecular FormulaC19H33Cl3N4O
Molecular Weight439.86 g/mol
Exact Mass438.17
IUPAC Name3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride
SMILESCN1CCC(CNC(=O)c2cccc(N)c2)(N2CCCCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H30N4O.3ClH/c1-22-12-8-19(9-13-22,23-10-3-2-4-11-23)15-21-18(24)16-6-5-7-17(20)14-16;;;/h5-7,14H,2-4,8-13,15,20H2,1H3,(H,21,24);3*1H
InChIKeyUDNBSYRVANSAKW-UHFFFAOYSA-N
XLogP3.21
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[(1-methyl-4-morpholin-4-ylpiperidin-4-yl)methyl]benzamide
CID 112505015
3-amino-N-[(1-methylcyclohexyl)methyl]benzamide
CID 103813013
3-amino-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119834336
3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid
CID 122031653
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 54861059
5-fluoro-2-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide
CID 71998961
N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]-3-pyridin-4-ylbenzamide
CID 118793572
3,4-dimethyl-N-[(1-methyl-4-morpholin-4-ylpiperidin-4-yl)methyl]benzamide
CID 112505026
(2R)-2-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]propanamide;trihydrochloride
CID 119903533
2-(aminomethyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 119903545
3-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 119849558
N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 136528247

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride?
The IUPAC name of 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride (CID 119903541) is 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride.
What is the SMILES notation for 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride?
The canonical SMILES for 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride is CN1CCC(CNC(=O)c2cccc(N)c2)(N2CCCCC2)CC1.Cl.Cl.Cl.
What is the InChIKey of 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride?
The InChIKey is UDNBSYRVANSAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.3ClH/c1-22-12-8-19(9-13-22,23-10-3-2-4-11-23)15-21-18(24)16-6-5-7-17(20)14-16;;;/h5-7,14H,2-4,8-13,15,20H2,1H3,(H,21,24);3*1H.
What are the key properties of 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride?
3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride has a molecular weight of 439.86 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride is sourced from PubChem (CID 119903541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).