N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride

C19H29Cl2N3O2 — CID 119594366

IUPACN-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-12(2)17(22-18(24)15-8-4-5-9-16(15)20)19(25)23-10-6-7-14(11-23)13(3)21;/h4-5,8-9,12-14,17H,6-7,10-11,21H2,1-3H3,(H,22,24);1H
InChIKeyNCKFIEGIGHEZNN-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.10
Rot. Bonds5

About N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride

N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride (PubChem CID 119594366) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
PubChem CID119594366
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC NameN-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-12(2)17(22-18(24)15-8-4-5-9-16(15)20)19(25)23-10-6-7-14(11-23)13(3)21;/h4-5,8-9,12-14,17H,6-7,10-11,21H2,1-3H3,(H,22,24);1H
InChIKeyNCKFIEGIGHEZNN-UHFFFAOYSA-N
XLogP3.10
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119596484
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
2-chloro-N-[3-methyl-1-oxo-1-[3-(phenoxymethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 86971269
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide;hydrochloride
CID 119596599
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
2-methyl-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119489416
2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 154740475
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 120747645
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 30955318
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride?
The IUPAC name of N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride (CID 119594366) is N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride?
The canonical SMILES for N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride?
The InChIKey is NCKFIEGIGHEZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.ClH/c1-12(2)17(22-18(24)15-8-4-5-9-16(15)20)19(25)23-10-6-7-14(11-23)13(3)21;/h4-5,8-9,12-14,17H,6-7,10-11,21H2,1-3H3,(H,22,24);1H.
What are the key properties of N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride?
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride has a molecular weight of 402.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride is sourced from PubChem (CID 119594366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).