3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide

C18H28ClNO — CID 5144513

IUPAC3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide
SMILESCN(C(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C1CCCCC1
InChIInChI=1S/C18H28ClNO/c1-20(15-5-3-2-4-6-15)16(21)17-8-13-7-14(9-17)11-18(19,10-13)12-17/h13-15H,2-12H2,1H3
InChIKeyXAQRPUPXTSZTEY-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.36
Rot. Bonds2

About 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide

3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide (PubChem CID 5144513) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide
PubChem CID5144513
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide
SMILESCN(C(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C1CCCCC1
InChIInChI=1S/C18H28ClNO/c1-20(15-5-3-2-4-6-15)16(21)17-8-13-7-14(9-17)11-18(19,10-13)12-17/h13-15H,2-12H2,1H3
InChIKeyXAQRPUPXTSZTEY-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide?
The IUPAC name of 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide (CID 5144513) is 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide?
The canonical SMILES for 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide is CN(C(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C1CCCCC1.
What is the InChIKey of 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide?
The InChIKey is XAQRPUPXTSZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-20(15-5-3-2-4-6-15)16(21)17-8-13-7-14(9-17)11-18(19,10-13)12-17/h13-15H,2-12H2,1H3.
What are the key properties of 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide?
3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide has a molecular weight of 309.88 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 5144513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).