N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane

C36H54N4O3 — CID 156752461

IUPACN-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane
SMILESCCC.CCC(=O)NC1=NC(C)=C(C)C1.CCc1cccc(-c2cccc(C(=O)N[C@@H](C)CC3CCN(C=O)CC3)c2)c1.[H][H]
InChIInChI=1S/C24H30N2O2.C9H14N2O.C3H8.H2/c1-3-19-6-4-7-21(15-19)22-8-5-9-23(16-22)24(28)25-18(2)14-20-10-12-26(17-27)13-11-20;1-4-9(12)11-8-5-6(2)7(3)10-8;1-3-2;/h4-9,15-18,20H,3,10-14H2,1-2H3,(H,25,28);4-5H2,1-3H3,(H,10,11,12);3H2,1-2H3;1H/t18-;;;/m0.../s1
InChIKeyBYVSGCOUQYPRHH-LPECGTQYSA-N
MW590.85 g/mol
LogP7.56
Rot. Bonds8

About N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane

N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane (PubChem CID 156752461) has the molecular formula C36H54N4O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane.

Molecular Properties

Compound NameN-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane
PubChem CID156752461
Molecular FormulaC36H54N4O3
Molecular Weight590.85 g/mol
Exact Mass590.42
IUPAC NameN-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane
SMILESCCC.CCC(=O)NC1=NC(C)=C(C)C1.CCc1cccc(-c2cccc(C(=O)N[C@@H](C)CC3CCN(C=O)CC3)c2)c1.[H][H]
InChIInChI=1S/C24H30N2O2.C9H14N2O.C3H8.H2/c1-3-19-6-4-7-21(15-19)22-8-5-9-23(16-22)24(28)25-18(2)14-20-10-12-26(17-27)13-11-20;1-4-9(12)11-8-5-6(2)7(3)10-8;1-3-2;/h4-9,15-18,20H,3,10-14H2,1-2H3,(H,25,28);4-5H2,1-3H3,(H,10,11,12);3H2,1-2H3;1H/t18-;;;/m0.../s1
InChIKeyBYVSGCOUQYPRHH-LPECGTQYSA-N
XLogP7.56
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane?
The IUPAC name of N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane (CID 156752461) is N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane.
What is the SMILES notation for N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane?
The canonical SMILES for N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane is CCC.CCC(=O)NC1=NC(C)=C(C)C1.CCc1cccc(-c2cccc(C(=O)N[C@@H](C)CC3CCN(C=O)CC3)c2)c1.[H][H].
What is the InChIKey of N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane?
The InChIKey is BYVSGCOUQYPRHH-LPECGTQYSA-N. The full InChI is InChI=1S/C24H30N2O2.C9H14N2O.C3H8.H2/c1-3-19-6-4-7-21(15-19)22-8-5-9-23(16-22)24(28)25-18(2)14-20-10-12-26(17-27)13-11-20;1-4-9(12)11-8-5-6(2)7(3)10-8;1-3-2;/h4-9,15-18,20H,3,10-14H2,1-2H3,(H,25,28);4-5H2,1-3H3,(H,10,11,12);3H2,1-2H3;1H/t18-;;;/m0.../s1.
What are the key properties of N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane?
N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane has a molecular weight of 590.85 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-3H-pyrrol-2-yl)propanamide;3-(3-ethylphenyl)-N-[(2S)-1-(1-formylpiperidin-4-yl)propan-2-yl]benzamide;molecular hydrogen;propane is sourced from PubChem (CID 156752461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).