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

C29H45N3O3 — CID 162673797

IUPAC1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
SMILESCCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C29H45N3O3/c1-6-29(7-2,24-12-13-27(22(4)18-24)35-21-23(5)33)25-19-26(32(8-3)20-25)28(34)30-14-17-31-15-10-9-11-16-31/h12-13,18-20,23,33H,6-11,14-17,21H2,1-5H3,(H,30,34)
InChIKeyIYXCWRCAAZHFLR-UHFFFAOYSA-N
MW483.70 g/mol
LogP4.90
Rot. Bonds12

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

1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide (PubChem CID 162673797) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
PubChem CID162673797
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Name1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
SMILESCCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C29H45N3O3/c1-6-29(7-2,24-12-13-27(22(4)18-24)35-21-23(5)33)25-19-26(32(8-3)20-25)28(34)30-14-17-31-15-10-9-11-16-31/h12-13,18-20,23,33H,6-11,14-17,21H2,1-5H3,(H,30,34)
InChIKeyIYXCWRCAAZHFLR-UHFFFAOYSA-N
XLogP4.90
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 175675806
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-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 162674164
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
CID 73352551
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
4-ethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237098
4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
CID 103659281
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
3-(4-tert-butylphenyl)-1-methyl-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 46105482
1-[2-methyl-4-[2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 134424160

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide (CID 162673797) is 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide is CCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide?
The InChIKey is IYXCWRCAAZHFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-6-29(7-2,24-12-13-27(22(4)18-24)35-21-23(5)33)25-19-26(32(8-3)20-25)28(34)30-14-17-31-15-10-9-11-16-31/h12-13,18-20,23,33H,6-11,14-17,21H2,1-5H3,(H,30,34).
What are the key properties of 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide?
1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide has a molecular weight of 483.70 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 162673797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).