2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide

C18H24N2O2 — CID 166626815

IUPAC2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide
SMILESCC(C)C#Cc1ccc(NC2CCC(O)CC2)c(C(N)=O)c1
InChIInChI=1S/C18H24N2O2/c1-12(2)3-4-13-5-10-17(16(11-13)18(19)22)20-14-6-8-15(21)9-7-14/h5,10-12,14-15,20-21H,6-9H2,1-2H3,(H2,19,22)
InChIKeyRCKNOFAWSWHKKX-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.51
Rot. Bonds3

About 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide

2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide (PubChem CID 166626815) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide
PubChem CID166626815
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide
SMILESCC(C)C#Cc1ccc(NC2CCC(O)CC2)c(C(N)=O)c1
InChIInChI=1S/C18H24N2O2/c1-12(2)3-4-13-5-10-17(16(11-13)18(19)22)20-14-6-8-15(21)9-7-14/h5,10-12,14-15,20-21H,6-9H2,1-2H3,(H2,19,22)
InChIKeyRCKNOFAWSWHKKX-UHFFFAOYSA-N
XLogP2.51
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide (CID 166626815) is 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide is CC(C)C#Cc1ccc(NC2CCC(O)CC2)c(C(N)=O)c1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide?
The InChIKey is RCKNOFAWSWHKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-12(2)3-4-13-5-10-17(16(11-13)18(19)22)20-14-6-8-15(21)9-7-14/h5,10-12,14-15,20-21H,6-9H2,1-2H3,(H2,19,22).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide?
2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide has a molecular weight of 300.40 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-5-(3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 166626815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).