4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide

C30H33N3O2 — CID 10344530

IUPAC4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cccc(CC#N)c3)cc2)cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C30H33N3O2/c1-21(2)33-17-14-24(15-18-33)28-20-27(11-12-29(28)35-3)32-30(34)25-9-7-23(8-10-25)26-6-4-5-22(19-26)13-16-31/h4-12,19-21,24H,13-15,17-18H2,1-3H3,(H,32,34)
InChIKeyNASQKXSPAGCVIE-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.27
Rot. Bonds7

About 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide

4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide (PubChem CID 10344530) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide
PubChem CID10344530
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cccc(CC#N)c3)cc2)cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C30H33N3O2/c1-21(2)33-17-14-24(15-18-33)28-20-27(11-12-29(28)35-3)32-30(34)25-9-7-23(8-10-25)26-6-4-5-22(19-26)13-16-31/h4-12,19-21,24H,13-15,17-18H2,1-3H3,(H,32,34)
InChIKeyNASQKXSPAGCVIE-UHFFFAOYSA-N
XLogP6.27
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide
CID 10457091
3-[4-[[3-(1-cyclopentylpiperidin-4-yl)-4-methoxyphenyl]carbamoyl]phenyl]benzamide
CID 10255319
4-(3-methoxyphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10298652
4-(3,5-dimethoxyphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10163775
4-bromo-N-[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]benzamide
CID 54192702
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
N-[3-(benzylamino)-4-methoxyphenyl]-4-phenylbenzamide
CID 90459882
N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-4-(3-hydroxyphenyl)benzamide
CID 18672596
4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10226759
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide
CID 142452691
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide?
The IUPAC name of 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide (CID 10344530) is 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide.
What is the SMILES notation for 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide?
The canonical SMILES for 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3cccc(CC#N)c3)cc2)cc1C1CCN(C(C)C)CC1.
What is the InChIKey of 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide?
The InChIKey is NASQKXSPAGCVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-21(2)33-17-14-24(15-18-33)28-20-27(11-12-29(28)35-3)32-30(34)25-9-7-23(8-10-25)26-6-4-5-22(19-26)13-16-31/h4-12,19-21,24H,13-15,17-18H2,1-3H3,(H,32,34).
What are the key properties of 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide?
4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide has a molecular weight of 467.61 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)phenyl]-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide is sourced from PubChem (CID 10344530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).