1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea

C23H42N4O2 — CID 164642599

IUPAC1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea
SMILESCN(C)C(=O)N(CCN1CCCCC1)[C@H]1CCN(C(=O)CCC2CCCCC2)C1
InChIInChI=1S/C23H42N4O2/c1-24(2)23(29)27(18-17-25-14-7-4-8-15-25)21-13-16-26(19-21)22(28)12-11-20-9-5-3-6-10-20/h20-21H,3-19H2,1-2H3/t21-/m0/s1
InChIKeyNSQKHAFLIWBCBQ-NRFANRHFSA-N
MW406.62 g/mol
LogP3.42
Rot. Bonds7

About 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea

1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea (PubChem CID 164642599) has the molecular formula C23H42N4O2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea
PubChem CID164642599
Molecular FormulaC23H42N4O2
Molecular Weight406.62 g/mol
Exact Mass406.33
IUPAC Name1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea
SMILESCN(C)C(=O)N(CCN1CCCCC1)[C@H]1CCN(C(=O)CCC2CCCCC2)C1
InChIInChI=1S/C23H42N4O2/c1-24(2)23(29)27(18-17-25-14-7-4-8-15-25)21-13-16-26(19-21)22(28)12-11-20-9-5-3-6-10-20/h20-21H,3-19H2,1-2H3/t21-/m0/s1
InChIKeyNSQKHAFLIWBCBQ-NRFANRHFSA-N
XLogP3.42
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea with MolForge

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Related Compounds

1-(3-cyclobutylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119355276
3-cyclopentyl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81424634
3-(3-aminocyclohexyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 80701437
methyl 1-(3-cyclopentylpropanoyl)piperidine-3-carboxylate
CID 78919049
1-[3-(dimethylamino)pyrrolidin-1-yl]-3-piperidin-3-ylpropan-1-one
CID 63167273
1-(3-cyclohexylpropanoyl)piperidine-4-carboxamide
CID 17312024
1-[(3R)-3-aminopiperidin-1-yl]-3-cyclohexylpropan-1-one
CID 102978602
1-[4-(bromomethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 80677357
2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 78856763
3-cyclohexyl-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 124996744
1-(3-cyclopentylpropanoyl)-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 110246579
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea (CID 164642599) is 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea is CN(C)C(=O)N(CCN1CCCCC1)[C@H]1CCN(C(=O)CCC2CCCCC2)C1.
What is the InChIKey of 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea?
The InChIKey is NSQKHAFLIWBCBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H42N4O2/c1-24(2)23(29)27(18-17-25-14-7-4-8-15-25)21-13-16-26(19-21)22(28)12-11-20-9-5-3-6-10-20/h20-21H,3-19H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea?
1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 406.62 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-cyclohexylpropanoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 164642599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).