N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

C36H61N3O3 — CID 162669760

IUPACN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCCCCC(O)(CC)CC)c(C)c2)cn1CC
InChIInChI=1S/C36H61N3O3/c1-9-35(41,10-2)22-17-16-18-25-42-33-21-20-30(26-29(33)8)36(11-3,12-4)31-27-32(39(15-7)28-31)34(40)37-23-19-24-38(13-5)14-6/h20-21,26-28,41H,9-19,22-25H2,1-8H3,(H,37,40)
InChIKeyCSCUAYVIZHQULS-UHFFFAOYSA-N
MW583.90 g/mol
LogP7.87
Rot. Bonds21

About N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 162669760) has the molecular formula C36H61N3O3 and a molecular weight of 583.90 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
PubChem CID162669760
Molecular FormulaC36H61N3O3
Molecular Weight583.90 g/mol
Exact Mass583.47
IUPAC NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCCCCC(O)(CC)CC)c(C)c2)cn1CC
InChIInChI=1S/C36H61N3O3/c1-9-35(41,10-2)22-17-16-18-25-42-33-21-20-30(26-29(33)8)36(11-3,12-4)31-27-32(39(15-7)28-31)34(40)37-23-19-24-38(13-5)14-6/h20-21,26-28,41H,9-19,22-25H2,1-8H3,(H,37,40)
InChIKeyCSCUAYVIZHQULS-UHFFFAOYSA-N
XLogP7.87
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 162669760) is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCCCCC(O)(CC)CC)c(C)c2)cn1CC.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is CSCUAYVIZHQULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N3O3/c1-9-35(41,10-2)22-17-16-18-25-42-33-21-20-30(26-29(33)8)36(11-3,12-4)31-27-32(39(15-7)28-31)34(40)37-23-19-24-38(13-5)14-6/h20-21,26-28,41H,9-19,22-25H2,1-8H3,(H,37,40).
What are the key properties of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide has a molecular weight of 583.90 g/mol, XLogP of 7.87, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162669760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).