2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide

C28H27N5O — CID 118542065

IUPAC2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
SMILESCn1cncc1CN(CCCc1ccc(-c2ccccc2C(N)=O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C28H27N5O/c1-32-20-31-18-25(32)19-33(24-14-10-22(17-29)11-15-24)16-4-5-21-8-12-23(13-9-21)26-6-2-3-7-27(26)28(30)34/h2-3,6-15,18,20H,4-5,16,19H2,1H3,(H2,30,34)
InChIKeyKYVXEMDWIVEDJU-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.70
Rot. Bonds9

About 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide

2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide (PubChem CID 118542065) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
PubChem CID118542065
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
SMILESCn1cncc1CN(CCCc1ccc(-c2ccccc2C(N)=O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C28H27N5O/c1-32-20-31-18-25(32)19-33(24-14-10-22(17-29)11-15-24)16-4-5-21-8-12-23(13-9-21)26-6-2-3-7-27(26)28(30)34/h2-3,6-15,18,20H,4-5,16,19H2,1H3,(H2,30,34)
InChIKeyKYVXEMDWIVEDJU-UHFFFAOYSA-N
XLogP4.70
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
CID 144967320
2-[4-[3-[4-cyano-2-methyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]-2-methoxyphenyl]benzamide
CID 118542075
1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide
CID 123335051
4-[3-(4-bromophenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-3-fluorobenzonitrile
CID 118548106
N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide
CID 69234282
N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide
CID 87743516
N-(2-hydroxyethyl)-N-[(3-methylimidazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
CID 135090684
4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile
CID 118548108
2-[4-[2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881964
tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 25053322
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
2-[(3-methylimidazol-4-yl)methyl-(2-phenylethyl)amino]ethanol
CID 135120617

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide?
The IUPAC name of 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide (CID 118542065) is 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide.
What is the SMILES notation for 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide?
The canonical SMILES for 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide is Cn1cncc1CN(CCCc1ccc(-c2ccccc2C(N)=O)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide?
The InChIKey is KYVXEMDWIVEDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-32-20-31-18-25(32)19-33(24-14-10-22(17-29)11-15-24)16-4-5-21-8-12-23(13-9-21)26-6-2-3-7-27(26)28(30)34/h2-3,6-15,18,20H,4-5,16,19H2,1H3,(H2,30,34).
What are the key properties of 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide?
2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide has a molecular weight of 449.56 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide is sourced from PubChem (CID 118542065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).