3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide

C23H36N4O3 — CID 16620946

IUPAC3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
SMILESCOc1ccc(C(CNC(=O)CCNC(=O)NC2CCCCC2)N2CCCC2)cc1
InChIInChI=1S/C23H36N4O3/c1-30-20-11-9-18(10-12-20)21(27-15-5-6-16-27)17-25-22(28)13-14-24-23(29)26-19-7-3-2-4-8-19/h9-12,19,21H,2-8,13-17H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyINLCRBYHFLOCKZ-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.97
Rot. Bonds9

About 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide

3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide (PubChem CID 16620946) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide.

Molecular Properties

Compound Name3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
PubChem CID16620946
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
SMILESCOc1ccc(C(CNC(=O)CCNC(=O)NC2CCCCC2)N2CCCC2)cc1
InChIInChI=1S/C23H36N4O3/c1-30-20-11-9-18(10-12-20)21(27-15-5-6-16-27)17-25-22(28)13-14-24-23(29)26-19-7-3-2-4-8-19/h9-12,19,21H,2-8,13-17H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyINLCRBYHFLOCKZ-UHFFFAOYSA-N
XLogP2.97
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 35047582
N-[3-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 40898083
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119829533
3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962709
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 129367897
4-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829586
N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 24544210
N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18152062
3-acetamido-N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 110353409
2-(3,5-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40776120
2-(4-methoxyphenoxy)-N-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 45155317

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide?
The IUPAC name of 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide (CID 16620946) is 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide.
What is the SMILES notation for 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide?
The canonical SMILES for 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide is COc1ccc(C(CNC(=O)CCNC(=O)NC2CCCCC2)N2CCCC2)cc1.
What is the InChIKey of 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide?
The InChIKey is INLCRBYHFLOCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-30-20-11-9-18(10-12-20)21(27-15-5-6-16-27)17-25-22(28)13-14-24-23(29)26-19-7-3-2-4-8-19/h9-12,19,21H,2-8,13-17H2,1H3,(H,25,28)(H2,24,26,29).
What are the key properties of 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide?
3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide has a molecular weight of 416.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide is sourced from PubChem (CID 16620946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).