N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide

C18H13ClN4O2 — CID 168543244

IUPACN-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cccc(NC=C(C#N)C#N)c1
InChIInChI=1S/C18H13ClN4O2/c1-25-17-6-5-14(19)8-16(17)23-18(24)13-3-2-4-15(7-13)22-11-12(9-20)10-21/h2-8,11,22H,1H3,(H,23,24)
InChIKeyDIKYXBYVGXRTLR-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.94
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide

N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide (PubChem CID 168543244) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide
PubChem CID168543244
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cccc(NC=C(C#N)C#N)c1
InChIInChI=1S/C18H13ClN4O2/c1-25-17-6-5-14(19)8-16(17)23-18(24)13-3-2-4-15(7-13)22-11-12(9-20)10-21/h2-8,11,22H,1H3,(H,23,24)
InChIKeyDIKYXBYVGXRTLR-UHFFFAOYSA-N
XLogP3.94
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827840
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
(Z)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)-2-cyanoprop-2-enamide
CID 108856624
4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168542960
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826
N-(5-chloro-2-methoxyphenyl)-3-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 30684608
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide
CID 169347008
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108827638
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858489

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide (CID 168543244) is N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide is COc1ccc(Cl)cc1NC(=O)c1cccc(NC=C(C#N)C#N)c1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide?
The InChIKey is DIKYXBYVGXRTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-25-17-6-5-14(19)8-16(17)23-18(24)13-3-2-4-15(7-13)22-11-12(9-20)10-21/h2-8,11,22H,1H3,(H,23,24).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide?
N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide has a molecular weight of 352.78 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide is sourced from PubChem (CID 168543244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).