N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide

C21H23ClN2O — CID 102005348

IUPACN-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide
SMILESCCCCNC(=O)C1N=C(c2ccccc2C)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O/c1-3-4-13-23-21(25)20-18(15-9-11-16(22)12-10-15)19(24-20)17-8-6-5-7-14(17)2/h5-12,18,20H,3-4,13H2,1-2H3,(H,23,25)
InChIKeyGGWCQYCKSRSFJA-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.52
Rot. Bonds6

About N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide

N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide (PubChem CID 102005348) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide
PubChem CID102005348
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC NameN-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide
SMILESCCCCNC(=O)C1N=C(c2ccccc2C)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O/c1-3-4-13-23-21(25)20-18(15-9-11-16(22)12-10-15)19(24-20)17-8-6-5-7-14(17)2/h5-12,18,20H,3-4,13H2,1-2H3,(H,23,25)
InChIKeyGGWCQYCKSRSFJA-UHFFFAOYSA-N
XLogP4.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide
CID 102092813
(2S,3R)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide
CID 102092814
N-butyl-4-methyl-3-naphthalen-1-yl-2,3-dihydroazete-2-carboxamide
CID 15432629
N-butyl-N'-[(2-methylphenyl)methyl]oxamide
CID 2174476
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CID 142992071
4-N-[(2-methylphenyl)methyl]-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109148008
butylurea;2-methylaniline
CID 175391906
5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 24863874
N-butyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38132566
N-butyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095813
2-N-butyl-6-N-(4-chlorophenyl)pyridine-2,6-dicarboxamide
CID 109094306
(2R)-N-butyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 126415319

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide?
The IUPAC name of N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide (CID 102005348) is N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide.
What is the SMILES notation for N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide?
The canonical SMILES for N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide is CCCCNC(=O)C1N=C(c2ccccc2C)C1c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide?
The InChIKey is GGWCQYCKSRSFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-3-4-13-23-21(25)20-18(15-9-11-16(22)12-10-15)19(24-20)17-8-6-5-7-14(17)2/h5-12,18,20H,3-4,13H2,1-2H3,(H,23,25).
What are the key properties of N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide?
N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide has a molecular weight of 354.88 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide is sourced from PubChem (CID 102005348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).