N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline

C25H36N2O2S — CID 18539013

IUPACN-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCCCN2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C25H36N2O2S/c1-20(2)23-7-9-24(10-8-23)26-15-4-16-27-17-13-22(14-18-27)19-21-5-11-25(12-6-21)30(3,28)29/h5-12,20,22,26H,4,13-19H2,1-3H3
InChIKeyUIEVAWZOKAHEEC-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.97
Rot. Bonds9

About N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline

N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline (PubChem CID 18539013) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
PubChem CID18539013
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC NameN-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCCCN2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C25H36N2O2S/c1-20(2)23-7-9-24(10-8-23)26-15-4-16-27-17-13-22(14-18-27)19-21-5-11-25(12-6-21)30(3,28)29/h5-12,20,22,26H,4,13-19H2,1-3H3
InChIKeyUIEVAWZOKAHEEC-UHFFFAOYSA-N
XLogP4.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
CID 18538584
4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
CID 43453302
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233
4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
CID 110826779
ethyl 2-[[4-[[1-(3-anilinopropyl)piperidin-4-yl]methyl]phenyl]sulfonylamino]-2-methylpropanoate
CID 139986522
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
CID 18538685
4-(4-benzylpiperidin-1-yl)sulfonyl-N-hexylaniline
CID 110826840
N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide
CID 86825544
3-(4-methylpiperidin-1-yl)-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 29053338
1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine
CID 46086956
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
CID 10594240

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline?
The IUPAC name of N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline (CID 18539013) is N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline is CC(C)c1ccc(NCCCN2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline?
The InChIKey is UIEVAWZOKAHEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-20(2)23-7-9-24(10-8-23)26-15-4-16-27-17-13-22(14-18-27)19-21-5-11-25(12-6-21)30(3,28)29/h5-12,20,22,26H,4,13-19H2,1-3H3.
What are the key properties of N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline?
N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline has a molecular weight of 428.64 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline is sourced from PubChem (CID 18539013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).