2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one

C16H29NO3 — CID 103538833

IUPAC2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CC(OC)C(OC)C2)C1
InChIInChI=1S/C16H29NO3/c1-4-5-12-6-7-14(18)13(8-12)9-17-10-15(19-2)16(11-17)20-3/h12-13,15-16H,4-11H2,1-3H3
InChIKeyYPMBZIZXJCTFQC-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.12
Rot. Bonds6

About 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one (PubChem CID 103538833) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
PubChem CID103538833
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CC(OC)C(OC)C2)C1
InChIInChI=1S/C16H29NO3/c1-4-5-12-6-7-14(18)13(8-12)9-17-10-15(19-2)16(11-17)20-3/h12-13,15-16H,4-11H2,1-3H3
InChIKeyYPMBZIZXJCTFQC-UHFFFAOYSA-N
XLogP2.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethylpiperidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 62612514
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 62613397
4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 113418812
2-[(4-methylpiperazin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 62612346
4-ethyl-2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 102966876
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 81474487
2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 113418795
2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 106837717
2-[(3-propoxypiperidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 62613886
2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 107228824
2-(2-ethylbutyl)-4-propylcyclohexan-1-one
CID 82928662
2-(azetidin-1-ylmethyl)-4-ethylcyclohexan-1-one
CID 130548344

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one (CID 103538833) is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CN2CC(OC)C(OC)C2)C1.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one?
The InChIKey is YPMBZIZXJCTFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-5-12-6-7-14(18)13(8-12)9-17-10-15(19-2)16(11-17)20-3/h12-13,15-16H,4-11H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one?
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one has a molecular weight of 283.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one is sourced from PubChem (CID 103538833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).