(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C25H38N4O2 — CID 71546124

IUPAC(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2/C(=N/C2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C25H38N4O2/c1-31-22-16-14-21(15-17-22)26-24(30)23-13-8-18-29(23)25(27-19-9-4-2-5-10-19)28-20-11-6-3-7-12-20/h14-17,19-20,23H,2-13,18H2,1H3,(H,26,30)(H,27,28)/t23-/m0/s1
InChIKeyOLYHOQFUKJINCN-QHCPKHFHSA-N
MW426.61 g/mol
LogP4.71
Rot. Bonds5

About (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 71546124) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID71546124
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2/C(=N/C2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C25H38N4O2/c1-31-22-16-14-21(15-17-22)26-24(30)23-13-8-18-29(23)25(27-19-9-4-2-5-10-19)28-20-11-6-3-7-12-20/h14-17,19-20,23H,2-13,18H2,1H3,(H,26,30)(H,27,28)/t23-/m0/s1
InChIKeyOLYHOQFUKJINCN-QHCPKHFHSA-N
XLogP4.71
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-N-cyclohexyl-2-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468740
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
1-(N,N'-dicyclohexylcarbamimidoyl)-N-[2-[[1-(N,N'-dicyclohexylcarbamimidoyl)pyrrolidine-2-carbonyl]amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
CID 122384773
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
2-cyclohexyl-1,3-bis(4-methoxyphenyl)guanidine
CID 14746266
(2S)-2-N-tert-butyl-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468915
(2S)-1-[(3S)-1-acetylpiperidine-3-carbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 52512688
1-N-cyclopentyl-4-N-(4-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109145869
1-(furan-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 50875716
(2S)-2-N-cyclopentyl-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1433458

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 71546124) is (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2/C(=N/C2CCCCC2)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is OLYHOQFUKJINCN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-31-22-16-14-21(15-17-22)26-24(30)23-13-8-18-29(23)25(27-19-9-4-2-5-10-19)28-20-11-6-3-7-12-20/h14-17,19-20,23H,2-13,18H2,1H3,(H,26,30)(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(N,N'-dicyclohexylcarbamimidoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71546124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).