N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

C32H53N3O3 — CID 162673654

IUPACN-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)cn1CC
InChIInChI=1S/C32H53N3O3/c1-9-31(37,10-2)18-21-38-29-17-16-26(22-25(29)8)32(11-3,12-4)27-23-28(35(15-7)24-27)30(36)33-19-20-34(13-5)14-6/h16-17,22-24,37H,9-15,18-21H2,1-8H3,(H,33,36)
InChIKeyFNBFENYBANRYLS-UHFFFAOYSA-N
MW527.79 g/mol
LogP6.31
Rot. Bonds17

About N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 162673654) has the molecular formula C32H53N3O3 and a molecular weight of 527.79 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
PubChem CID162673654
Molecular FormulaC32H53N3O3
Molecular Weight527.79 g/mol
Exact Mass527.41
IUPAC NameN-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)cn1CC
InChIInChI=1S/C32H53N3O3/c1-9-31(37,10-2)18-21-38-29-17-16-26(22-25(29)8)32(11-3,12-4)27-23-28(35(15-7)24-27)30(36)33-19-20-34(13-5)14-6/h16-17,22-24,37H,9-15,18-21H2,1-8H3,(H,33,36)
InChIKeyFNBFENYBANRYLS-UHFFFAOYSA-N
XLogP6.31
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 162673654) is N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)cn1CC.
What is the InChIKey of N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is FNBFENYBANRYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O3/c1-9-31(37,10-2)18-21-38-29-17-16-26(22-25(29)8)32(11-3,12-4)27-23-28(35(15-7)24-27)30(36)33-19-20-34(13-5)14-6/h16-17,22-24,37H,9-15,18-21H2,1-8H3,(H,33,36).
What are the key properties of N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide has a molecular weight of 527.79 g/mol, XLogP of 6.31, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162673654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).