3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile

C27H34N4O — CID 118290227

IUPAC3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
SMILESCN(C)CC(=O)N1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C27H34N4O/c1-30(2)19-26(32)31-13-11-27(12-14-31,17-21-7-6-8-22(15-21)18-28)20-29-25-16-24(25)23-9-4-3-5-10-23/h3-10,15,24-25,29H,11-14,16-17,19-20H2,1-2H3/t24-,25+/m0/s1
InChIKeyRFBGGBZQGXXNLM-LOSJGSFVSA-N
MW430.60 g/mol
LogP3.42
Rot. Bonds8

About 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile

3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile (PubChem CID 118290227) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
PubChem CID118290227
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
SMILESCN(C)CC(=O)N1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C27H34N4O/c1-30(2)19-26(32)31-13-11-27(12-14-31,17-21-7-6-8-22(15-21)18-28)20-29-25-16-24(25)23-9-4-3-5-10-23/h3-10,15,24-25,29H,11-14,16-17,19-20H2,1-2H3/t24-,25+/m0/s1
InChIKeyRFBGGBZQGXXNLM-LOSJGSFVSA-N
XLogP3.42
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 118290843
3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408
3-[[4-[(cyclopropylamino)methyl]-1-methylpiperidin-4-yl]methyl]benzonitrile
CID 139515826
tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 118290169
4-[2-[(3-cyanophenyl)methylamino]cyclopropyl]benzamide
CID 174858317
tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118290135
1-[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 130453521
1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropane-1-carbonitrile
CID 146311217
(4-hydroxypiperidin-1-yl)-[4-(methoxymethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]methanone
CID 123698897
1-[[4-[3-(4-cyano-2-fluorophenyl)propyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 118319871
3-[4-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 67370206
1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 118290784

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile (CID 118290227) is 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile is CN(C)CC(=O)N1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile?
The InChIKey is RFBGGBZQGXXNLM-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H34N4O/c1-30(2)19-26(32)31-13-11-27(12-14-31,17-21-7-6-8-22(15-21)18-28)20-29-25-16-24(25)23-9-4-3-5-10-23/h3-10,15,24-25,29H,11-14,16-17,19-20H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile?
3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile has a molecular weight of 430.60 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 118290227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).