N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide

C21H19ClN2O4 — CID 1120894

IUPACN-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCOc1ccc(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C21H19ClN2O4/c1-13-5-7-14(8-6-13)19(25)20(24-21(26)18-4-3-11-28-18)23-15-9-10-17(27-2)16(22)12-15/h3-12,20,23H,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyRIKDEEKVQZAKDN-HXUWFJFHSA-N
MW398.85 g/mol
LogP4.30
Rot. Bonds7

About N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide

N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 1120894) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
PubChem CID1120894
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC NameN-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCOc1ccc(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C21H19ClN2O4/c1-13-5-7-14(8-6-13)19(25)20(24-21(26)18-4-3-11-28-18)23-15-9-10-17(27-2)16(22)12-15/h3-12,20,23H,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyRIKDEEKVQZAKDN-HXUWFJFHSA-N
XLogP4.30
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1120893
N-[(1S)-1-(3-chloroanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1120897
N-[1-(3-iodoanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 2892418
N-[(1R)-1-(4-ethylanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1348306
N-[(1S)-1-(4-ethylanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1348307
N-[1-(3-chloro-2-methylanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 2892617
N-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984908
N-[(1S)-1-(3-methylanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 7116359
N-[(1R)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984730
N-[2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9269646
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575597
N-[4-methoxy-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 655668

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide (CID 1120894) is N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide is COc1ccc(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is RIKDEEKVQZAKDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-13-5-7-14(8-6-13)19(25)20(24-21(26)18-4-3-11-28-18)23-15-9-10-17(27-2)16(22)12-15/h3-12,20,23H,1-2H3,(H,24,26)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 1120894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).