N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide

C34H41N5O — CID 68970448

IUPACN-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2cccc(C#N)c2)c2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C34H41N5O/c1-24-6-4-7-25(2)33(24)34(40)37-15-12-26(3)38-16-13-31(14-17-38)39(23-28-9-5-8-27(18-28)20-35)32-11-10-29-21-36-22-30(29)19-32/h4-11,18-19,26,31,36H,12-17,21-23H2,1-3H3,(H,37,40)
InChIKeyQNJCKUOPABPPIZ-UHFFFAOYSA-N
MW535.74 g/mol
LogP5.46
Rot. Bonds9

About N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide

N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide (PubChem CID 68970448) has the molecular formula C34H41N5O and a molecular weight of 535.74 g/mol. Its IUPAC name is N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide
PubChem CID68970448
Molecular FormulaC34H41N5O
Molecular Weight535.74 g/mol
Exact Mass535.33
IUPAC NameN-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2cccc(C#N)c2)c2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C34H41N5O/c1-24-6-4-7-25(2)33(24)34(40)37-15-12-26(3)38-16-13-31(14-17-38)39(23-28-9-5-8-27(18-28)20-35)32-11-10-29-21-36-22-30(29)19-32/h4-11,18-19,26,31,36H,12-17,21-23H2,1-3H3,(H,37,40)
InChIKeyQNJCKUOPABPPIZ-UHFFFAOYSA-N
XLogP5.46
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide
CID 143065508
[4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate
CID 143065493
4-[[1-(4-amino-4-oxobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]-N,N-dimethylbenzamide
CID 68971770
3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide
CID 68969000
[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87639007
N-[[4-[(3-cyanophenyl)methyl-piperidin-4-ylamino]phenyl]methyl]acetamide
CID 68972790
6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 44511871
6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 68972382
methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate
CID 76566952
3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
CID 68970186
[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
CID 69104161
6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 89014931

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide (CID 68970448) is N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide is Cc1cccc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2cccc(C#N)c2)c2ccc3c(c2)CNC3)CC1.
What is the InChIKey of N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide?
The InChIKey is QNJCKUOPABPPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O/c1-24-6-4-7-25(2)33(24)34(40)37-15-12-26(3)38-16-13-31(14-17-38)39(23-28-9-5-8-27(18-28)20-35)32-11-10-29-21-36-22-30(29)19-32/h4-11,18-19,26,31,36H,12-17,21-23H2,1-3H3,(H,37,40).
What are the key properties of N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide?
N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide has a molecular weight of 535.74 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 68970448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).