N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

C20H28N2O2 — CID 97339825

IUPACN-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](CCO)C(C)(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C20H28N2O2/c1-14-13-17(15(2)22(14)16-9-7-6-8-10-16)19(24)21-18(11-12-23)20(3,4)5/h6-10,13,18,23H,11-12H2,1-5H3,(H,21,24)/t18-/m1/s1
InChIKeyDXVUEJPUMNDASK-GOSISDBHSA-N
MW328.46 g/mol
LogP3.62
Rot. Bonds5

About N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 97339825) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID97339825
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](CCO)C(C)(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C20H28N2O2/c1-14-13-17(15(2)22(14)16-9-7-6-8-10-16)19(24)21-18(11-12-23)20(3,4)5/h6-10,13,18,23H,11-12H2,1-5H3,(H,21,24)/t18-/m1/s1
InChIKeyDXVUEJPUMNDASK-GOSISDBHSA-N
XLogP3.62
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
2,5-dimethyl-N-[(Z)-5-methylhexan-2-ylideneamino]-1-phenylpyrrole-3-carboxamide
CID 7929331
5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941089
2,4-diamino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347919
5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
CID 119234907
1-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 110900842
(1-hydroxy-4,4-dimethylpentan-3-yl)carbamic acid
CID 87203972
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18280280
2,5-dimethyl-1-phenyl-N-[(Z)-1-phenylpropylideneamino]pyrrole-3-carboxamide
CID 7929302
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
CID 60582355

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 97339825) is N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)N[C@H](CCO)C(C)(C)C)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is DXVUEJPUMNDASK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14-13-17(15(2)22(14)16-9-7-6-8-10-16)19(24)21-18(11-12-23)20(3,4)5/h6-10,13,18,23H,11-12H2,1-5H3,(H,21,24)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 97339825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).