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

C18H19BrN6O3 — CID 19162379

IUPAC2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
SMILESCc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C18H19BrN6O3/c1-9-14-12(22-25-18(20)21)3-2-4-13(14)28-15(9)17(27)24-23-16(26)10-5-7-11(19)8-6-10/h5-8H,2-4H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/b22-12+
InChIKeyIKBQCNGVPDYWTG-WSDLNYQXSA-N
MW447.29 g/mol
LogP1.74
Rot. Bonds3

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

2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine (PubChem CID 19162379) has the molecular formula C18H19BrN6O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
PubChem CID19162379
Molecular FormulaC18H19BrN6O3
Molecular Weight447.29 g/mol
Exact Mass446.07
IUPAC Name2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
SMILESCc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C18H19BrN6O3/c1-9-14-12(22-25-18(20)21)3-2-4-13(14)28-15(9)17(27)24-23-16(26)10-5-7-11(19)8-6-10/h5-8H,2-4H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/b22-12+
InChIKeyIKBQCNGVPDYWTG-WSDLNYQXSA-N
XLogP1.74
TPSA148.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 51.74
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-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156336
2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162384
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161206
(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162320
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)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(3-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162282
(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162353
propyl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156049
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155944
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162432
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162304
[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
CID 19162214

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine (CID 19162379) is 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine is Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/N=C(N)N)CCC2.
What is the InChIKey of 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine?
The InChIKey is IKBQCNGVPDYWTG-WSDLNYQXSA-N. The full InChI is InChI=1S/C18H19BrN6O3/c1-9-14-12(22-25-18(20)21)3-2-4-13(14)28-15(9)17(27)24-23-16(26)10-5-7-11(19)8-6-10/h5-8H,2-4H2,1H3,(H,23,26)(H,24,27)(H4,20,21,25)/b22-12+.
What are the key properties of 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine?
2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine has a molecular weight of 447.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine is sourced from PubChem (CID 19162379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).