N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide

C26H31N3O4 — CID 5207214

IUPACN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(CCO)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)28-24(31)23(19-10-12-20(33-4)13-11-19)29(16-17-30)25(32)22-15-14-21(27-22)18-8-6-5-7-9-18/h5-15,23,27,30H,16-17H2,1-4H3,(H,28,31)
InChIKeyAKBVUIGOXNDTLH-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.78
Rot. Bonds8

About N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 5207214) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID5207214
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(CCO)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)28-24(31)23(19-10-12-20(33-4)13-11-19)29(16-17-30)25(32)22-15-14-21(27-22)18-8-6-5-7-9-18/h5-15,23,27,30H,16-17H2,1-4H3,(H,28,31)
InChIKeyAKBVUIGOXNDTLH-UHFFFAOYSA-N
XLogP3.78
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581047
N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581082
N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3179244
N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581051
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180658
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 98091073
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142358
N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxamide
CID 71507429
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045294
N-tert-butyl-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507
N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 3181958
N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180707

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 5207214) is N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide is COc1ccc(C(C(=O)NC(C)(C)C)N(CCO)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is AKBVUIGOXNDTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,3)28-24(31)23(19-10-12-20(33-4)13-11-19)29(16-17-30)25(32)22-15-14-21(27-22)18-8-6-5-7-9-18/h5-15,23,27,30H,16-17H2,1-4H3,(H,28,31).
What are the key properties of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 5207214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).