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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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).