(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C16H17ClN6O2 — CID 19162353

IUPAC(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C16H17ClN6O2/c1-8-13-10(22-23-16(18)19)3-2-4-11(13)25-14(8)15(24)21-12-6-5-9(17)7-20-12/h5-7H,2-4H2,1H3,(H4,18,19,23)(H,20,21,24)/b22-10+
InChIKeyOLPDFEOLFMUETM-LSHDLFTRSA-N
MW360.81 g/mol
LogP2.20
Rot. Bonds3

About (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162353) has the molecular formula C16H17ClN6O2 and a molecular weight of 360.81 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162353
Molecular FormulaC16H17ClN6O2
Molecular Weight360.81 g/mol
Exact Mass360.11
IUPAC Name(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C16H17ClN6O2/c1-8-13-10(22-23-16(18)19)3-2-4-11(13)25-14(8)15(24)21-12-6-5-9(17)7-20-12/h5-7H,2-4H2,1H3,(H4,18,19,23)(H,20,21,24)/b22-10+
InChIKeyOLPDFEOLFMUETM-LSHDLFTRSA-N
XLogP2.20
TPSA131.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 52.20
H-Bond Donors ≤ 53
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

(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814
2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162384
(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)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157822
(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162408
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162251
(4Z)-N-(4-chlorophenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835471
(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6227558
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-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162304
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157552

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162353) is (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/N=C(N)N)CCC2.
What is the InChIKey of (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OLPDFEOLFMUETM-LSHDLFTRSA-N. The full InChI is InChI=1S/C16H17ClN6O2/c1-8-13-10(22-23-16(18)19)3-2-4-11(13)25-14(8)15(24)21-12-6-5-9(17)7-20-12/h5-7H,2-4H2,1H3,(H4,18,19,23)(H,20,21,24)/b22-10+.
What are the key properties of (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 360.81 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).