1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide

C22H16ClN3O2 — CID 109047331

IUPAC1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
SMILESN#Cc1ccc(NC(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C22H16ClN3O2/c23-20-4-2-1-3-18(20)14-25-21(27)16-7-9-17(10-8-16)22(28)26-19-11-5-15(13-24)6-12-19/h1-12H,14H2,(H,25,27)(H,26,28)
InChIKeyCSWDSJPFWVRXQO-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.39
Rot. Bonds5

About 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide

1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide (PubChem CID 109047331) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
PubChem CID109047331
Molecular FormulaC22H16ClN3O2
Molecular Weight389.84 g/mol
Exact Mass389.09
IUPAC Name1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
SMILESN#Cc1ccc(NC(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C22H16ClN3O2/c23-20-4-2-1-3-18(20)14-25-21(27)16-7-9-17(10-8-16)22(28)26-19-11-5-15(13-24)6-12-19/h1-12H,14H2,(H,25,27)(H,26,28)
InChIKeyCSWDSJPFWVRXQO-UHFFFAOYSA-N
XLogP4.39
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(2-chlorophenyl)methyl]-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109047321
5-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 109233968
4-N-(4-cyanophenyl)-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109047977
N-[(2-chlorophenyl)methyl]-4-(cyanomethyl)benzamide
CID 82178844
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
4-cyano-N-[(2-fluorophenyl)methyl]benzamide
CID 4798282
6-[(2-chlorophenyl)methylamino]-N-(4-cyanophenyl)pyridazine-3-carboxamide
CID 109119717
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
4-cyano-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8968920
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 138991708
4-N-(2-cyanophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050250

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide (CID 109047331) is 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide is N#Cc1ccc(NC(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc2)cc1.
What is the InChIKey of 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide?
The InChIKey is CSWDSJPFWVRXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2/c23-20-4-2-1-3-18(20)14-25-21(27)16-7-9-17(10-8-16)22(28)26-19-11-5-15(13-24)6-12-19/h1-12H,14H2,(H,25,27)(H,26,28).
What are the key properties of 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide?
1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide has a molecular weight of 389.84 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 109047331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).