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

C20H20Cl2N2O — CID 102092813

IUPAC(2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1N=C(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O/c1-2-3-11-23-20(25)19-17(13-7-9-15(21)10-8-13)18(24-19)14-5-4-6-16(22)12-14/h4-10,12,17,19H,2-3,11H2,1H3,(H,23,25)/t17-,19-/m1/s1
InChIKeyUJONYZKBIYNVRA-IEBWSBKVSA-N
MW375.30 g/mol
LogP4.86
Rot. Bonds6

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

(2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide (PubChem CID 102092813) has the molecular formula C20H20Cl2N2O and a molecular weight of 375.30 g/mol. Its IUPAC name is (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide
PubChem CID102092813
Molecular FormulaC20H20Cl2N2O
Molecular Weight375.30 g/mol
Exact Mass374.10
IUPAC Name(2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1N=C(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O/c1-2-3-11-23-20(25)19-17(13-7-9-15(21)10-8-13)18(24-19)14-5-4-6-16(22)12-14/h4-10,12,17,19H,2-3,11H2,1H3,(H,23,25)/t17-,19-/m1/s1
InChIKeyUJONYZKBIYNVRA-IEBWSBKVSA-N
XLogP4.86
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.86
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

(2S,3R)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide
CID 102092814
N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide
CID 102005348
N-butyl-4-methyl-3-naphthalen-1-yl-2,3-dihydroazete-2-carboxamide
CID 15432629
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109051222
N-butyl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934210
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
N-butyl-N'-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]butanediamide
CID 5187060
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
N-butyl-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 95158904
1-(3-chlorophenyl)-3-undecylurea
CID 4294975

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide?
The IUPAC name of (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide (CID 102092813) is (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide?
The canonical SMILES for (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide is CCCCNC(=O)[C@@H]1N=C(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide?
The InChIKey is UJONYZKBIYNVRA-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H20Cl2N2O/c1-2-3-11-23-20(25)19-17(13-7-9-15(21)10-8-13)18(24-19)14-5-4-6-16(22)12-14/h4-10,12,17,19H,2-3,11H2,1H3,(H,23,25)/t17-,19-/m1/s1.
What are the key properties of (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide?
(2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide has a molecular weight of 375.30 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide is sourced from PubChem (CID 102092813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).