(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide

C17H23Cl2N3O2 — CID 44535847

IUPAC(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
SMILESCC(C)CC(=O)N1CCNC[C@@H]1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N3O2/c1-11(2)7-16(23)22-6-5-20-10-15(22)17(24)21-9-12-3-4-13(18)14(19)8-12/h3-4,8,11,15,20H,5-7,9-10H2,1-2H3,(H,21,24)/t15-/m1/s1
InChIKeyYOPQRCYTUTZYDB-OAHLLOKOSA-N
MW372.30 g/mol
LogP2.46
Rot. Bonds5

About (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide

(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide (PubChem CID 44535847) has the molecular formula C17H23Cl2N3O2 and a molecular weight of 372.30 g/mol. Its IUPAC name is (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
PubChem CID44535847
Molecular FormulaC17H23Cl2N3O2
Molecular Weight372.30 g/mol
Exact Mass371.12
IUPAC Name(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
SMILESCC(C)CC(=O)N1CCNC[C@@H]1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N3O2/c1-11(2)7-16(23)22-6-5-20-10-15(22)17(24)21-9-12-3-4-13(18)14(19)8-12/h3-4,8,11,15,20H,5-7,9-10H2,1-2H3,(H,21,24)/t15-/m1/s1
InChIKeyYOPQRCYTUTZYDB-OAHLLOKOSA-N
XLogP2.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Uamc00039
CID 11232124
2-(S)-Amino-4-(2-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11232123
N-(3,4-dichlorobenzyl)-4-isopropylpiperazine-1-carboxamide
CID 44418576
Tert-Butyl {(3s,5r)-5-[cyclopropyl(2,3-Dichlorobenzyl)carbamoyl]piperidin-3-Yl}carbamate
CID 78350457
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
(2S,4S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)pentan-1-one
CID 16046127
N-((1S)-3-(4-(2-(3,4-dichlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590586
N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethyl-amino]-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 44590720

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide (CID 44535847) is (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide is CC(C)CC(=O)N1CCNC[C@@H]1C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide?
The InChIKey is YOPQRCYTUTZYDB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2/c1-11(2)7-16(23)22-6-5-20-10-15(22)17(24)21-9-12-3-4-13(18)14(19)8-12/h3-4,8,11,15,20H,5-7,9-10H2,1-2H3,(H,21,24)/t15-/m1/s1.
What are the key properties of (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide?
(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide has a molecular weight of 372.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 44535847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).