3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride

C21H36Cl2N4O2 — CID 120578968

IUPAC3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride
SMILESCCCCN(C)c1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1.Cl.Cl
InChIInChI=1S/C21H34N4O2.2ClH/c1-3-4-14-24(2)18-10-8-17(9-11-18)21(27)25-15-6-5-7-19(25)16-23-20(26)12-13-22;;/h8-11,19H,3-7,12-16,22H2,1-2H3,(H,23,26);2*1H
InChIKeyYKMGYXWQNFBMEY-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.23
Rot. Bonds9

About 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride

3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride (PubChem CID 120578968) has the molecular formula C21H36Cl2N4O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride
PubChem CID120578968
Molecular FormulaC21H36Cl2N4O2
Molecular Weight447.45 g/mol
Exact Mass446.22
IUPAC Name3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride
SMILESCCCCN(C)c1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1.Cl.Cl
InChIInChI=1S/C21H34N4O2.2ClH/c1-3-4-14-24(2)18-10-8-17(9-11-18)21(27)25-15-6-5-7-19(25)16-23-20(26)12-13-22;;/h8-11,19H,3-7,12-16,22H2,1-2H3,(H,23,26);2*1H
InChIKeyYKMGYXWQNFBMEY-UHFFFAOYSA-N
XLogP3.23
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[1-(4-cyclohexylbenzoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578206
3-amino-N-[[1-(4-butoxy-3-methoxybenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579797
3-amino-N-[[1-[4-(2-methoxyethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120579907
3-amino-N-[[1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578567
3-amino-N-[[1-(3,4-dichlorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578289
3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578236
3-amino-N-[[1-(4-chloro-3-methylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580275
3-amino-N-[[1-(4-prop-2-enoxybenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579129
3-amino-N-[[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120578314
3-amino-N-[[1-(3-bromo-4-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578179
3-amino-N-[[1-(5-methylthiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578938
3-amino-N-[[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578315

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride (CID 120578968) is 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride is CCCCN(C)c1ccc(C(=O)N2CCCCC2CNC(=O)CCN)cc1.Cl.Cl.
What is the InChIKey of 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride?
The InChIKey is YKMGYXWQNFBMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.2ClH/c1-3-4-14-24(2)18-10-8-17(9-11-18)21(27)25-15-6-5-7-19(25)16-23-20(26)12-13-22;;/h8-11,19H,3-7,12-16,22H2,1-2H3,(H,23,26);2*1H.
What are the key properties of 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride?
3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride has a molecular weight of 447.45 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[4-[butyl(methyl)amino]benzoyl]piperidin-2-yl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 120578968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).