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

C33H55N3O3 — CID 162663803

IUPACN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)cn1CC
InChIInChI=1S/C33H55N3O3/c1-9-32(38,10-2)19-22-39-30-18-17-27(23-26(30)8)33(11-3,12-4)28-24-29(36(15-7)25-28)31(37)34-20-16-21-35(13-5)14-6/h17-18,23-25,38H,9-16,19-22H2,1-8H3,(H,34,37)
InChIKeyGCHKIPGAZRMDLJ-UHFFFAOYSA-N
MW541.82 g/mol
LogP6.70
Rot. Bonds18

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

N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 162663803) has the molecular formula C33H55N3O3 and a molecular weight of 541.82 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
PubChem CID162663803
Molecular FormulaC33H55N3O3
Molecular Weight541.82 g/mol
Exact Mass541.42
IUPAC NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)cn1CC
InChIInChI=1S/C33H55N3O3/c1-9-32(38,10-2)19-22-39-30-18-17-27(23-26(30)8)33(11-3,12-4)28-24-29(36(15-7)25-28)31(37)34-20-16-21-35(13-5)14-6/h17-18,23-25,38H,9-16,19-22H2,1-8H3,(H,34,37)
InChIKeyGCHKIPGAZRMDLJ-UHFFFAOYSA-N
XLogP6.70
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 56.70
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-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 162663803) is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)cn1CC.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is GCHKIPGAZRMDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O3/c1-9-32(38,10-2)19-22-39-30-18-17-27(23-26(30)8)33(11-3,12-4)28-24-29(36(15-7)25-28)31(37)34-20-16-21-35(13-5)14-6/h17-18,23-25,38H,9-16,19-22H2,1-8H3,(H,34,37).
What are the key properties of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide has a molecular weight of 541.82 g/mol, XLogP of 6.70, 18 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-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162663803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).