4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one

C17H31NO — CID 113418812

IUPAC4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCC(CCC)C2)C1
InChIInChI=1S/C17H31NO/c1-3-5-14-7-8-17(19)16(11-14)13-18-10-9-15(12-18)6-4-2/h14-16H,3-13H2,1-2H3
InChIKeyJOZPEDQKOPTUPR-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.89
Rot. Bonds6

About 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one

4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one (PubChem CID 113418812) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one
PubChem CID113418812
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCC(CCC)C2)C1
InChIInChI=1S/C17H31NO/c1-3-5-14-7-8-17(19)16(11-14)13-18-10-9-15(12-18)6-4-2/h14-16H,3-13H2,1-2H3
InChIKeyJOZPEDQKOPTUPR-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 113418795
2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 107228824
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 62613397
2-[(4-methylpiperazin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 62612346
2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 106837717
2-[(3,5-dimethylpiperidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 62612514
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 103538833
2-[(3-propoxypiperidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 62613886
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 81474487
2-(azetidin-1-ylmethyl)-4-ethylcyclohexan-1-one
CID 130548344
4-ethyl-2-[(4-propan-2-ylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 103502496
4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 112628882

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one (CID 113418812) is 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one is CCCC1CCC(=O)C(CN2CCC(CCC)C2)C1.
What is the InChIKey of 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The InChIKey is JOZPEDQKOPTUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-3-5-14-7-8-17(19)16(11-14)13-18-10-9-15(12-18)6-4-2/h14-16H,3-13H2,1-2H3.
What are the key properties of 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one has a molecular weight of 265.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 113418812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).