2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide

C21H27IN4O2 — CID 22063349

IUPAC2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide
SMILESN#CC1(NC(=O)CCc2ccc(I)cc2C(N)=O)CCN(C2CCCCC2)C1
InChIInChI=1S/C21H27IN4O2/c22-16-8-6-15(18(12-16)20(24)28)7-9-19(27)25-21(13-23)10-11-26(14-21)17-4-2-1-3-5-17/h6,8,12,17H,1-5,7,9-11,14H2,(H2,24,28)(H,25,27)
InChIKeyRSIPOBOOMQULQS-UHFFFAOYSA-N
MW494.38 g/mol
LogP2.74
Rot. Bonds6

About 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide

2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide (PubChem CID 22063349) has the molecular formula C21H27IN4O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide
PubChem CID22063349
Molecular FormulaC21H27IN4O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Name2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide
SMILESN#CC1(NC(=O)CCc2ccc(I)cc2C(N)=O)CCN(C2CCCCC2)C1
InChIInChI=1S/C21H27IN4O2/c22-16-8-6-15(18(12-16)20(24)28)7-9-19(27)25-21(13-23)10-11-26(14-21)17-4-2-1-3-5-17/h6,8,12,17H,1-5,7,9-11,14H2,(H2,24,28)(H,25,27)
InChIKeyRSIPOBOOMQULQS-UHFFFAOYSA-N
XLogP2.74
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylamino)-1-cyclohexylpyrrolidine-3-carbonitrile;methane
CID 158595715
2-amino-N-[3-cyano-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 141050932
N-(1-cyano-4-methylcyclohexyl)-3-(2-methylphenyl)propanamide
CID 62366218
N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide
CID 22063220
5-[3-cyano-3-(3-cyclohexylpropanoylamino)pyrrolidin-1-yl]-4-methylpent-3-enamide
CID 173167362
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014344
(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 70078177
N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide
CID 91247819
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
N-(1-cyano-4-ethylcyclohexyl)-3-phenylpropanamide
CID 61119370
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524295
N-[1-[[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260593

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide?
The IUPAC name of 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide (CID 22063349) is 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide.
What is the SMILES notation for 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide?
The canonical SMILES for 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide is N#CC1(NC(=O)CCc2ccc(I)cc2C(N)=O)CCN(C2CCCCC2)C1.
What is the InChIKey of 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide?
The InChIKey is RSIPOBOOMQULQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IN4O2/c22-16-8-6-15(18(12-16)20(24)28)7-9-19(27)25-21(13-23)10-11-26(14-21)17-4-2-1-3-5-17/h6,8,12,17H,1-5,7,9-11,14H2,(H2,24,28)(H,25,27).
What are the key properties of 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide?
2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide has a molecular weight of 494.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-3-oxopropyl]-5-iodobenzamide is sourced from PubChem (CID 22063349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).