3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide

C23H36N4O3 — CID 86962830

IUPAC3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1ccccc1N1CCC(CNC(=O)NC2CCCC(C(=O)NC(C)C)C2)C1
InChIInChI=1S/C23H36N4O3/c1-16(2)25-22(28)18-7-6-8-19(13-18)26-23(29)24-14-17-11-12-27(15-17)20-9-4-5-10-21(20)30-3/h4-5,9-10,16-19H,6-8,11-15H2,1-3H3,(H,25,28)(H2,24,26,29)
InChIKeyLHIYCXJNYMEGSL-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.90
Rot. Bonds7

About 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide

3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 86962830) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID86962830
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1ccccc1N1CCC(CNC(=O)NC2CCCC(C(=O)NC(C)C)C2)C1
InChIInChI=1S/C23H36N4O3/c1-16(2)25-22(28)18-7-6-8-19(13-18)26-23(29)24-14-17-11-12-27(15-17)20-9-4-5-10-21(20)30-3/h4-5,9-10,16-19H,6-8,11-15H2,1-3H3,(H,25,28)(H2,24,26,29)
InChIKeyLHIYCXJNYMEGSL-UHFFFAOYSA-N
XLogP2.90
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962805
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
cis-(1R,3S)-3-amino-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 125135335
1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 60614251
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 167810938
(1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98731066
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119953556
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119870931
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
3-[(2-morpholin-4-ylphenyl)methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962818

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 86962830) is 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide is COc1ccccc1N1CCC(CNC(=O)NC2CCCC(C(=O)NC(C)C)C2)C1.
What is the InChIKey of 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is LHIYCXJNYMEGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-16(2)25-22(28)18-7-6-8-19(13-18)26-23(29)24-14-17-11-12-27(15-17)20-9-4-5-10-21(20)30-3/h4-5,9-10,16-19H,6-8,11-15H2,1-3H3,(H,25,28)(H2,24,26,29).
What are the key properties of 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 86962830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).