N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

C19H27Cl2N3O2 — CID 37211402

IUPACN-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H27Cl2N3O2/c1-3-4-9-22-19(26)14-7-10-24(11-8-14)13(2)18(25)23-15-5-6-16(20)17(21)12-15/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyFZJBMKHVVIKVQV-ZDUSSCGKSA-N
MW400.35 g/mol
LogP3.95
Rot. Bonds7

About N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 37211402) has the molecular formula C19H27Cl2N3O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID37211402
Molecular FormulaC19H27Cl2N3O2
Molecular Weight400.35 g/mol
Exact Mass399.15
IUPAC NameN-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H27Cl2N3O2/c1-3-4-9-22-19(26)14-7-10-24(11-8-14)13(2)18(25)23-15-5-6-16(20)17(21)12-15/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyFZJBMKHVVIKVQV-ZDUSSCGKSA-N
XLogP3.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chloroanilino)-1-oxopropan-2-yl]-N-propylpiperidine-4-carboxamide
CID 51112690
N-butyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-4-carboxamide
CID 86984105
N-butyl-1-[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]piperidine-4-carboxamide
CID 86984110
N-butyl-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 95158904
N-butyl-1-propan-2-ylpiperidine-4-carboxamide;ethane
CID 169158864
N-butyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-4-carboxamide
CID 20973005
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513
N-butyl-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 86984103
4-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 25478294
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 43030846
1-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-pentylpiperidine-4-carboxamide
CID 55828595

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 37211402) is N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is CCCCNC(=O)C1CCN([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is FZJBMKHVVIKVQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27Cl2N3O2/c1-3-4-9-22-19(26)14-7-10-24(11-8-14)13(2)18(25)23-15-5-6-16(20)17(21)12-15/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,22,26)(H,23,25)/t13-/m0/s1.
What are the key properties of N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 400.35 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 37211402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).