4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide

C19H17ClN4O — CID 67961440

IUPAC4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
SMILESCc1cc(Cl)ccc1-c1ccnc2c(C)cc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C19H17ClN4O/c1-10-8-13(20)3-4-14(10)15-5-6-23-17-11(2)7-12(9-16(15)17)18(25)24-19(21)22/h3-9H,1-2H3,(H4,21,22,24,25)
InChIKeyNFIULTVZRSWAKE-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.59
Rot. Bonds2

About 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide

4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide (PubChem CID 67961440) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
PubChem CID67961440
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
SMILESCc1cc(Cl)ccc1-c1ccnc2c(C)cc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C19H17ClN4O/c1-10-8-13(20)3-4-14(10)15-5-6-23-17-11(2)7-12(9-16(15)17)18(25)24-19(21)22/h3-9H,1-2H3,(H4,21,22,24,25)
InChIKeyNFIULTVZRSWAKE-UHFFFAOYSA-N
XLogP3.59
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide (CID 67961440) is 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide is Cc1cc(Cl)ccc1-c1ccnc2c(C)cc(C(=O)N=C(N)N)cc12.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide?
The InChIKey is NFIULTVZRSWAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-10-8-13(20)3-4-14(10)15-5-6-23-17-11(2)7-12(9-16(15)17)18(25)24-19(21)22/h3-9H,1-2H3,(H4,21,22,24,25).
What are the key properties of 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide?
4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide has a molecular weight of 352.83 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide is sourced from PubChem (CID 67961440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).