[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol

C26H41N4O2+ — CID 145278475

IUPAC[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c([NH3+])c2)CC1.CO
InChIInChI=1S/C25H36N4O.CH4O/c1-4-8-20(3)28-15-13-23(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-22-12-11-19(2)24(26)17-22;1-2/h5-7,9-12,17,20,23H,4,8,13-16,18,26H2,1-3H3,(H,27,30);2H,1H3/p+1
InChIKeyVNMVAXSTPUHTBY-UHFFFAOYSA-O
MW441.64 g/mol
LogP4.16
Rot. Bonds7

About [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol

[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol (PubChem CID 145278475) has the molecular formula C26H41N4O2+ and a molecular weight of 441.64 g/mol. Its IUPAC name is [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol.

Molecular Properties

Compound Name[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
PubChem CID145278475
Molecular FormulaC26H41N4O2+
Molecular Weight441.64 g/mol
Exact Mass441.32
IUPAC Name[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c([NH3+])c2)CC1.CO
InChIInChI=1S/C25H36N4O.CH4O/c1-4-8-20(3)28-15-13-23(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-22-12-11-19(2)24(26)17-22;1-2/h5-7,9-12,17,20,23H,4,8,13-16,18,26H2,1-3H3,(H,27,30);2H,1H3/p+1
InChIKeyVNMVAXSTPUHTBY-UHFFFAOYSA-O
XLogP4.16
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol?
The IUPAC name of [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol (CID 145278475) is [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol.
What is the SMILES notation for [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol?
The canonical SMILES for [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c([NH3+])c2)CC1.CO.
What is the InChIKey of [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol?
The InChIKey is VNMVAXSTPUHTBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H36N4O.CH4O/c1-4-8-20(3)28-15-13-23(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-22-12-11-19(2)24(26)17-22;1-2/h5-7,9-12,17,20,23H,4,8,13-16,18,26H2,1-3H3,(H,27,30);2H,1H3/p+1.
What are the key properties of [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol?
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol has a molecular weight of 441.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol is sourced from PubChem (CID 145278475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).