3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide

C28H36N6O2 — CID 68969000

IUPAC3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide
SMILESCC(CC(N)=O)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(C(=O)N3CCNCC3)cc2)CC1
InChIInChI=1S/C28H36N6O2/c1-21(17-27(30)35)32-13-9-26(10-14-32)34(20-23-4-2-3-22(18-23)19-29)25-7-5-24(6-8-25)28(36)33-15-11-31-12-16-33/h2-8,18,21,26,31H,9-17,20H2,1H3,(H2,30,35)
InChIKeyHZQBKLGPQJRBKD-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.34
Rot. Bonds8

About 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide

3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide (PubChem CID 68969000) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide.

Molecular Properties

Compound Name3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide
PubChem CID68969000
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide
SMILESCC(CC(N)=O)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(C(=O)N3CCNCC3)cc2)CC1
InChIInChI=1S/C28H36N6O2/c1-21(17-27(30)35)32-13-9-26(10-14-32)34(20-23-4-2-3-22(18-23)19-29)25-7-5-24(6-8-25)28(36)33-15-11-31-12-16-33/h2-8,18,21,26,31H,9-17,20H2,1H3,(H2,30,35)
InChIKeyHZQBKLGPQJRBKD-UHFFFAOYSA-N
XLogP2.34
TPSA105.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(4-amino-4-oxobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]-N,N-dimethylbenzamide
CID 68971770
[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
N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide
CID 68970448
N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide
CID 143065508
3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
CID 68970186
[4-[(3-cyanophenyl)methyl-(1H-indol-5-yl)amino]piperidin-1-yl]-methylborinic acid;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzamide
CID 159541404
[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87695294
4-[benzyl(piperidin-4-yl)amino]benzamide
CID 174618733
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide?
The IUPAC name of 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide (CID 68969000) is 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide.
What is the SMILES notation for 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide?
The canonical SMILES for 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide is CC(CC(N)=O)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(C(=O)N3CCNCC3)cc2)CC1.
What is the InChIKey of 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide?
The InChIKey is HZQBKLGPQJRBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-21(17-27(30)35)32-13-9-26(10-14-32)34(20-23-4-2-3-22(18-23)19-29)25-7-5-24(6-8-25)28(36)33-15-11-31-12-16-33/h2-8,18,21,26,31H,9-17,20H2,1H3,(H2,30,35).
What are the key properties of 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide?
3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide has a molecular weight of 488.64 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide is sourced from PubChem (CID 68969000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).