[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate

C24H32N4O3S — CID 87639007

IUPAC[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
SMILESCC(CCN)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(OS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H32N4O3S/c1-19(10-13-25)27-14-11-23(12-15-27)28(18-21-5-3-4-20(16-21)17-26)22-6-8-24(9-7-22)31-32(2,29)30/h3-9,16,19,23H,10-15,18,25H2,1-2H3
InChIKeyNBPRXFCFJVVAIH-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.10
Rot. Bonds9

About [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate

[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate (PubChem CID 87639007) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
PubChem CID87639007
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
SMILESCC(CCN)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(OS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H32N4O3S/c1-19(10-13-25)27-14-11-23(12-15-27)28(18-21-5-3-4-20(16-21)17-26)22-6-8-24(9-7-22)31-32(2,29)30/h3-9,16,19,23H,10-15,18,25H2,1-2H3
InChIKeyNBPRXFCFJVVAIH-UHFFFAOYSA-N
XLogP3.10
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87695294
3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
CID 68970186
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
2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide
CID 68974012
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
[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
CID 69104161
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062
N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-1-sulfonamide
CID 62967428
1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine
CID 68971360
3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78982950

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate?
The IUPAC name of [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate (CID 87639007) is [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate?
The canonical SMILES for [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate is CC(CCN)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(OS(C)(=O)=O)cc2)CC1.
What is the InChIKey of [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate?
The InChIKey is NBPRXFCFJVVAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-19(10-13-25)27-14-11-23(12-15-27)28(18-21-5-3-4-20(16-21)17-26)22-6-8-24(9-7-22)31-32(2,29)30/h3-9,16,19,23H,10-15,18,25H2,1-2H3.
What are the key properties of [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate?
[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate has a molecular weight of 456.61 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate is sourced from PubChem (CID 87639007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).