N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide

C23H21ClN4O5 — CID 19161205

IUPACN-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3ccc(Cl)cc3)c(C)c21
InChIInChI=1S/C23H21ClN4O5/c1-12-19-17(25-27-22(30)16-10-11-32-13(16)2)4-3-5-18(19)33-20(12)23(31)28-26-21(29)14-6-8-15(24)9-7-14/h6-11H,3-5H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-17+
InChIKeyXNONKSOELBNEMK-KOEQRZSOSA-N
MW468.90 g/mol
LogP3.69
Rot. Bonds4

About N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide

N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide (PubChem CID 19161205) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
PubChem CID19161205
Molecular FormulaC23H21ClN4O5
Molecular Weight468.90 g/mol
Exact Mass468.12
IUPAC NameN-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3ccc(Cl)cc3)c(C)c21
InChIInChI=1S/C23H21ClN4O5/c1-12-19-17(25-27-22(30)16-10-11-32-13(16)2)4-3-5-18(19)33-20(12)23(31)28-26-21(29)14-6-8-15(24)9-7-14/h6-11H,3-5H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-17+
InChIKeyXNONKSOELBNEMK-KOEQRZSOSA-N
XLogP3.69
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161206
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161214
4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156330
2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158015
(4E)-N-(2,4-dichlorophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161110
(4E)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161157
N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161212
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-nitrobenzamide
CID 19156503
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155845
N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156345
(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161105
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155846

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide (CID 19161205) is N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3ccc(Cl)cc3)c(C)c21.
What is the InChIKey of N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide?
The InChIKey is XNONKSOELBNEMK-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H21ClN4O5/c1-12-19-17(25-27-22(30)16-10-11-32-13(16)2)4-3-5-18(19)33-20(12)23(31)28-26-21(29)14-6-8-15(24)9-7-14/h6-11H,3-5H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/b25-17+.
What are the key properties of N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide?
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide has a molecular weight of 468.90 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 19161205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).