5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride

C23H26ClN5O3 — CID 22467368

IUPAC5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC(C)Cn2ccnc2)cc1OC.Cl
InChIInChI=1S/C23H25N5O3.ClH/c1-16(14-28-9-8-25-15-28)27-20-6-4-17(12-24)10-19(20)23(29)26-13-18-5-7-21(30-2)22(11-18)31-3;/h4-11,15-16,27H,13-14H2,1-3H3,(H,26,29);1H
InChIKeyFVAPSBIKDFHJPC-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.62
Rot. Bonds9

About 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride

5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride (PubChem CID 22467368) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride.

Molecular Properties

Compound Name5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride
PubChem CID22467368
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC(C)Cn2ccnc2)cc1OC.Cl
InChIInChI=1S/C23H25N5O3.ClH/c1-16(14-28-9-8-25-15-28)27-20-6-4-17(12-24)10-19(20)23(29)26-13-18-5-7-21(30-2)22(11-18)31-3;/h4-11,15-16,27H,13-14H2,1-3H3,(H,26,29);1H
InChIKeyFVAPSBIKDFHJPC-UHFFFAOYSA-N
XLogP3.62
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
CID 70112914
(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
CID 70131165
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
5-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109193758
N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-imidazol-1-ylpropanamide
CID 60509216
3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028224
N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 70078289
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43749824
2-[(5-cyano-2-pyridinyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylacetamide
CID 68964936
1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95045519

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride?
The IUPAC name of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride (CID 22467368) is 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride.
What is the SMILES notation for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride?
The canonical SMILES for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride is COc1ccc(CNC(=O)c2cc(C#N)ccc2NC(C)Cn2ccnc2)cc1OC.Cl.
What is the InChIKey of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride?
The InChIKey is FVAPSBIKDFHJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.ClH/c1-16(14-28-9-8-25-15-28)27-20-6-4-17(12-24)10-19(20)23(29)26-13-18-5-7-21(30-2)22(11-18)31-3;/h4-11,15-16,27H,13-14H2,1-3H3,(H,26,29);1H.
What are the key properties of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride?
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride has a molecular weight of 455.95 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride is sourced from PubChem (CID 22467368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).