methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate

C20H20ClFN4O3 — CID 57383113

IUPACmethyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate
SMILESCOC(=O)NC1CC(/N=C(\NC(=O)c2ccc(Cl)cc2)Nc2ccc(F)cc2)C1
InChIInChI=1S/C20H20ClFN4O3/c1-29-20(28)25-17-10-16(11-17)24-19(23-15-8-6-14(22)7-9-15)26-18(27)12-2-4-13(21)5-3-12/h2-9,16-17H,10-11H2,1H3,(H,25,28)(H2,23,24,26,27)
InChIKeyJILLTFLVBQAPMS-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.56
Rot. Bonds4

About methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate

methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate (PubChem CID 57383113) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate
PubChem CID57383113
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Namemethyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate
SMILESCOC(=O)NC1CC(/N=C(\NC(=O)c2ccc(Cl)cc2)Nc2ccc(F)cc2)C1
InChIInChI=1S/C20H20ClFN4O3/c1-29-20(28)25-17-10-16(11-17)24-19(23-15-8-6-14(22)7-9-15)26-18(27)12-2-4-13(21)5-3-12/h2-9,16-17H,10-11H2,1H3,(H,25,28)(H2,23,24,26,27)
InChIKeyJILLTFLVBQAPMS-UHFFFAOYSA-N
XLogP3.56
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
CID 67966949
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
1-N-cyclopropyl-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109043370
N-[N'-(4-hydroxycyclohexyl)-N-[4-(trifluoromethyl)phenyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57383239
4-N-(4-chlorophenyl)-1-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044491
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-cyclopentylbenzamide
CID 55820274
4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089852
methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1071103
4-[(4-chlorobenzoyl)amino]-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4633062
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide
CID 57382980

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate?
The IUPAC name of methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate (CID 57383113) is methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate.
What is the SMILES notation for methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate?
The canonical SMILES for methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate is COC(=O)NC1CC(/N=C(\NC(=O)c2ccc(Cl)cc2)Nc2ccc(F)cc2)C1.
What is the InChIKey of methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate?
The InChIKey is JILLTFLVBQAPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-29-20(28)25-17-10-16(11-17)24-19(23-15-8-6-14(22)7-9-15)26-18(27)12-2-4-13(21)5-3-12/h2-9,16-17H,10-11H2,1H3,(H,25,28)(H2,23,24,26,27).
What are the key properties of methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate?
methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate has a molecular weight of 418.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate is sourced from PubChem (CID 57383113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).