N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide

C16H16ClN3O3 — CID 6876572

IUPACN-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C/c1ccco1
InChIInChI=1S/C16H16ClN3O3/c1-11-13(17)5-2-6-14(11)19-15(21)7-8-16(22)20-18-10-12-4-3-9-23-12/h2-6,9-10H,7-8H2,1H3,(H,19,21)(H,20,22)/b18-10+
InChIKeyCTISXDRMQSFRDX-VCHYOVAHSA-N
MW333.78 g/mol
LogP3.11
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide

N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide (PubChem CID 6876572) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide
PubChem CID6876572
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C/c1ccco1
InChIInChI=1S/C16H16ClN3O3/c1-11-13(17)5-2-6-14(11)19-15(21)7-8-16(22)20-18-10-12-4-3-9-23-12/h2-6,9-10H,7-8H2,1H3,(H,19,21)(H,20,22)/b18-10+
InChIKeyCTISXDRMQSFRDX-VCHYOVAHSA-N
XLogP3.11
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(3-chlorophenyl)-4-{[(2-furylmethyl)amino]methylene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 892925
4-[2-(2-furylmethylene)hydrazino]-4-oxo-N-phenylbutanamide
CID 6871030
2-Chloro-N-(3-{N'-[(E)-(furan-2-YL)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496207
Benzoic acid, p-(p-chlorobenzamido)-, 2-furfurylidenehydrazide
CID 9570945
4-(2-(2-Furylmethylene)hydrazino)-N-(3-methylphenyl)-4-oxobutanamide
CID 9643503
N-(2-{[2-(2-furylmethylene)hydrazino]carbonyl}phenyl)-2-methylbenzamide
CID 5456365
N-[(E)-[4-(3-chloro-4-methylanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 9591364
4-chloro-N-(2-{[(2E)-2-(2-furylmethylene)hydrazino]carbonyl}phenyl)benzamide
CID 9668563
N-(3-{[2-(2-furylmethylene)hydrazino]carbonyl}phenyl)-2-phenylacetamide
CID 9710934
N-(4-{[2-(2-furylmethylene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 6875718
N'-[(E)-furan-2-ylmethylideneamino]-N-naphthalen-1-ylbutanediamide
CID 6874198
N-(3-{N'-[(E)-(5-Methylfuran-2-YL)methylidene]hydrazinecarbonyl}phenyl)acetamide
CID 9615951

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide (CID 6876572) is N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide is Cc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C/c1ccco1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide?
The InChIKey is CTISXDRMQSFRDX-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-11-13(17)5-2-6-14(11)19-15(21)7-8-16(22)20-18-10-12-4-3-9-23-12/h2-6,9-10H,7-8H2,1H3,(H,19,21)(H,20,22)/b18-10+.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide?
N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide has a molecular weight of 333.78 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N'-[(E)-furan-2-ylmethylideneamino]butanediamide is sourced from PubChem (CID 6876572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).