N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide

C28H34N6O3 — CID 21105557

IUPACN-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1cnc[nH]1)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)cc3)cc2)C1
InChIInChI=1S/C28H34N6O3/c1-33(27(35)16-22-17-29-19-30-22)24-14-15-34(18-24)23-10-6-20(7-11-23)31-28(36)32-21-8-12-26(13-9-21)37-25-4-2-3-5-25/h6-13,17,19,24-25H,2-5,14-16,18H2,1H3,(H,29,30)(H2,31,32,36)
InChIKeyDPTSPOCSKWMMPN-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.65
Rot. Bonds8

About N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide

N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide (PubChem CID 21105557) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide
PubChem CID21105557
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1cnc[nH]1)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)cc3)cc2)C1
InChIInChI=1S/C28H34N6O3/c1-33(27(35)16-22-17-29-19-30-22)24-14-15-34(18-24)23-10-6-20(7-11-23)31-28(36)32-21-8-12-26(13-9-21)37-25-4-2-3-5-25/h6-13,17,19,24-25H,2-5,14-16,18H2,1H3,(H,29,30)(H2,31,32,36)
InChIKeyDPTSPOCSKWMMPN-UHFFFAOYSA-N
XLogP4.65
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
CID 67147888
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide
CID 58867051
ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen
CID 158433189
1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
CID 58866952
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide
CID 58867223
[4-[3-[methyl-(2-piperidin-1-ylacetyl)amino]pyrrolidin-1-yl]phenyl]carbamic acid
CID 91302941
2-(1H-imidazol-5-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 110684204
(2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 67480241
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 58867261
1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea
CID 174484069
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97257371
1-(3,4-dichlorophenyl)-3-[4-(3-methoxypiperidin-1-yl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide?
The IUPAC name of N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide (CID 21105557) is N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide.
What is the SMILES notation for N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide?
The canonical SMILES for N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide is CN(C(=O)Cc1cnc[nH]1)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)cc3)cc2)C1.
What is the InChIKey of N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide?
The InChIKey is DPTSPOCSKWMMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-33(27(35)16-22-17-29-19-30-22)24-14-15-34(18-24)23-10-6-20(7-11-23)31-28(36)32-21-8-12-26(13-9-21)37-25-4-2-3-5-25/h6-13,17,19,24-25H,2-5,14-16,18H2,1H3,(H,29,30)(H2,31,32,36).
What are the key properties of N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide?
N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide has a molecular weight of 502.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide is sourced from PubChem (CID 21105557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).