4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide

C17H19ClN4O2 — CID 111048438

IUPAC4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C17H19ClN4O2/c1-20-16(23)12-5-3-11(4-6-12)10-21-17(19)22-13-7-8-15(24-2)14(18)9-13/h3-9H,10H2,1-2H3,(H,20,23)(H3,19,21,22)
InChIKeyNVGLWFQLHJZFEI-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.63
Rot. Bonds5

About 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide

4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111048438) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111048438
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C17H19ClN4O2/c1-20-16(23)12-5-3-11(4-6-12)10-21-17(19)22-13-7-8-15(24-2)14(18)9-13/h3-9H,10H2,1-2H3,(H,20,23)(H3,19,21,22)
InChIKeyNVGLWFQLHJZFEI-UHFFFAOYSA-N
XLogP2.63
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
4-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048346
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
N-(3-chloro-4-methoxyphenyl)-4-ethylbenzamide
CID 2540642
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042989
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide (CID 111048438) is 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is NVGLWFQLHJZFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-20-16(23)12-5-3-11(4-6-12)10-21-17(19)22-13-7-8-15(24-2)14(18)9-13/h3-9H,10H2,1-2H3,(H,20,23)(H3,19,21,22).
What are the key properties of 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide?
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 346.82 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111048438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).