1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide

C31H42N4O4 — CID 58305186

IUPAC1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCCN(CC)Cc1ccc(-n2c(C(=O)NCCN3CCOCC3)ccc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIInChI=1S/C31H42N4O4/c1-5-33(6-2)21-23-7-9-24(10-8-23)35-27(26-19-25(22(3)4)29(36)20-30(26)37)11-12-28(35)31(38)32-13-14-34-15-17-39-18-16-34/h7-12,19-20,22,36-37H,5-6,13-18,21H2,1-4H3,(H,32,38)
InChIKeyJYKQZYXBFOPUOM-UHFFFAOYSA-N
MW534.70 g/mol
LogP4.58
Rot. Bonds11

About 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide

1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide (PubChem CID 58305186) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
PubChem CID58305186
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Name1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCCN(CC)Cc1ccc(-n2c(C(=O)NCCN3CCOCC3)ccc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIInChI=1S/C31H42N4O4/c1-5-33(6-2)21-23-7-9-24(10-8-23)35-27(26-19-25(22(3)4)29(36)20-30(26)37)11-12-28(35)31(38)32-13-14-34-15-17-39-18-16-34/h7-12,19-20,22,36-37H,5-6,13-18,21H2,1-4H3,(H,32,38)
InChIKeyJYKQZYXBFOPUOM-UHFFFAOYSA-N
XLogP4.58
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide
CID 136635908
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
1-methyl-N-(2-morpholin-4-ylethyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 70761922
5-(5-chloro-2-hydroxy-4-methoxyphenyl)-N-ethyl-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrole-2-carboxamide
CID 44543799
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 110766797
4-[4-[[4-(2-chloroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740500
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-methyl-4-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 178145982
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
CID 142606046
2-methyl-N-(2-morpholin-4-ylethyl)-5-propan-2-ylbenzamide
CID 110764588
N-(2-morpholin-4-ylethyl)-4-[(propan-2-ylamino)methyl]benzamide
CID 89495259
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
2-(4-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78823248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide (CID 58305186) is 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide is CCN(CC)Cc1ccc(-n2c(C(=O)NCCN3CCOCC3)ccc2-c2cc(C(C)C)c(O)cc2O)cc1.
What is the InChIKey of 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The InChIKey is JYKQZYXBFOPUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-5-33(6-2)21-23-7-9-24(10-8-23)35-27(26-19-25(22(3)4)29(36)20-30(26)37)11-12-28(35)31(38)32-13-14-34-15-17-39-18-16-34/h7-12,19-20,22,36-37H,5-6,13-18,21H2,1-4H3,(H,32,38).
What are the key properties of 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 58305186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).