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

C18H19ClN6O3 — CID 19162384

IUPAC2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
SMILESCc1c(C(=O)NNC(=O)c2ccccc2Cl)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C18H19ClN6O3/c1-9-14-12(22-25-18(20)21)7-4-8-13(14)28-15(9)17(27)24-23-16(26)10-5-2-3-6-11(10)19/h2-3,5-6H,4,7-8H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/b22-12+
InChIKeyVXMZKFSUBWAADP-WSDLNYQXSA-N
MW402.84 g/mol
LogP1.63
Rot. Bonds3

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

2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine (PubChem CID 19162384) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
PubChem CID19162384
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Name2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
SMILESCc1c(C(=O)NNC(=O)c2ccccc2Cl)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C18H19ClN6O3/c1-9-14-12(22-25-18(20)21)7-4-8-13(14)28-15(9)17(27)24-23-16(26)10-5-2-3-6-11(10)19/h2-3,5-6H,4,7-8H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/b22-12+
InChIKeyVXMZKFSUBWAADP-WSDLNYQXSA-N
XLogP1.63
TPSA148.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162379
2-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162394
(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162353
N-[(E)-[2-[(tert-butylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-chlorobenzamide
CID 19156891
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(3-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162282
(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162320
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162432
ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162724
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156819
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162304

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine (CID 19162384) is 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine is Cc1c(C(=O)NNC(=O)c2ccccc2Cl)oc2c1/C(=N/N=C(N)N)CCC2.
What is the InChIKey of 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine?
The InChIKey is VXMZKFSUBWAADP-WSDLNYQXSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-9-14-12(22-25-18(20)21)7-4-8-13(14)28-15(9)17(27)24-23-16(26)10-5-2-3-6-11(10)19/h2-3,5-6H,4,7-8H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/b22-12+.
What are the key properties of 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine?
2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine has a molecular weight of 402.84 g/mol, XLogP of 1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine is sourced from PubChem (CID 19162384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).