N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

C25H38N2O5 — CID 175675806

IUPACN-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCC(O)CO
InChIInChI=1S/C25H38N2O5/c1-6-25(7-2,19-9-10-23(17(4)11-19)32-16-18(5)29)20-12-22(27(8-3)14-20)24(31)26-13-21(30)15-28/h9-12,14,18,21,28-30H,6-8,13,15-16H2,1-5H3,(H,26,31)
InChIKeySZAQURLDWXNNDH-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.77
Rot. Bonds12

About N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 175675806) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
PubChem CID175675806
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC NameN-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCC(O)CO
InChIInChI=1S/C25H38N2O5/c1-6-25(7-2,19-9-10-23(17(4)11-19)32-16-18(5)29)20-12-22(27(8-3)14-20)24(31)26-13-21(30)15-28/h9-12,14,18,21,28-30H,6-8,13,15-16H2,1-5H3,(H,26,31)
InChIKeySZAQURLDWXNNDH-UHFFFAOYSA-N
XLogP2.77
TPSA103.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162671292
2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid
CID 175030337
1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 162673797
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162671844
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758
4-amino-1-ethyl-N-(2-hydroxy-4-methylpentyl)pyrrole-2-carboxamide
CID 107150585
4-amino-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 93254371
4-amino-1-ethyl-N-(2-hydroxypropyl)pyrrole-2-carboxamide
CID 43643619
(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 58598395
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
CID 73352551

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 175675806) is N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is SZAQURLDWXNNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-6-25(7-2,19-9-10-23(17(4)11-19)32-16-18(5)29)20-12-22(27(8-3)14-20)24(31)26-13-21(30)15-28/h9-12,14,18,21,28-30H,6-8,13,15-16H2,1-5H3,(H,26,31).
What are the key properties of N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 175675806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).