4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide

C26H34N6O — CID 23661376

IUPAC4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CCN1
InChIInChI=1S/C26H34N6O/c1-20-18-31(16-13-28-20)19-22-5-9-25(10-6-22)30(2)26(33)32-14-11-24(12-15-32)29-23-7-3-21(17-27)4-8-23/h3-10,20,24,28-29H,11-16,18-19H2,1-2H3/t20-/m0/s1
InChIKeyVBSRCXCGKMBKIV-FQEVSTJZSA-N
MW446.60 g/mol
LogP3.48
Rot. Bonds5

About 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide

4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide (PubChem CID 23661376) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide
PubChem CID23661376
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CCN1
InChIInChI=1S/C26H34N6O/c1-20-18-31(16-13-28-20)19-22-5-9-25(10-6-22)30(2)26(33)32-14-11-24(12-15-32)29-23-7-3-21(17-27)4-8-23/h3-10,20,24,28-29H,11-16,18-19H2,1-2H3/t20-/m0/s1
InChIKeyVBSRCXCGKMBKIV-FQEVSTJZSA-N
XLogP3.48
TPSA74.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide with MolForge

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Related Compounds

(2S)-4-[[4-[[4-(4-fluoroanilino)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66670776
4-[4-(cyanomethyl)anilino]-N,N-dimethylpiperidine-1-carboxamide
CID 83268731
4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 23728660
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 55457022
4-(4-fluoroanilino)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 152783096
4-[[(3R)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124860307
4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124884928
N,2,6-trimethyl-N-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 143600558
3-(4-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]benzamide
CID 59262227
6-(4-fluorophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide
CID 59262151
4-(4-fluorophenyl)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]piperidine-1-carboxamide
CID 58509859

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide (CID 23661376) is 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CCN1.
What is the InChIKey of 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide?
The InChIKey is VBSRCXCGKMBKIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34N6O/c1-20-18-31(16-13-28-20)19-22-5-9-25(10-6-22)30(2)26(33)32-14-11-24(12-15-32)29-23-7-3-21(17-27)4-8-23/h3-10,20,24,28-29H,11-16,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide?
4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 23661376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).