N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

C35H59N3O3 — CID 162668108

IUPACN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(C(C)C)C(C)C)c(C)c2)cn1CC
InChIInChI=1S/C35H59N3O3/c1-11-34(12-2,29-17-18-32(28(10)23-29)41-22-19-35(40,26(6)7)27(8)9)30-24-31(38(15-5)25-30)33(39)36-20-16-21-37(13-3)14-4/h17-18,23-27,40H,11-16,19-22H2,1-10H3,(H,36,39)
InChIKeyVIWPRXFNUHXSTM-UHFFFAOYSA-N
MW569.88 g/mol
LogP7.20
Rot. Bonds18

About N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 162668108) has the molecular formula C35H59N3O3 and a molecular weight of 569.88 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
PubChem CID162668108
Molecular FormulaC35H59N3O3
Molecular Weight569.88 g/mol
Exact Mass569.46
IUPAC NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(C(C)C)C(C)C)c(C)c2)cn1CC
InChIInChI=1S/C35H59N3O3/c1-11-34(12-2,29-17-18-32(28(10)23-29)41-22-19-35(40,26(6)7)27(8)9)30-24-31(38(15-5)25-30)33(39)36-20-16-21-37(13-3)14-4/h17-18,23-27,40H,11-16,19-22H2,1-10H3,(H,36,39)
InChIKeyVIWPRXFNUHXSTM-UHFFFAOYSA-N
XLogP7.20
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.88
LogP ≤ 57.20
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-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 162668108) is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(O)(C(C)C)C(C)C)c(C)c2)cn1CC.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is VIWPRXFNUHXSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N3O3/c1-11-34(12-2,29-17-18-32(28(10)23-29)41-22-19-35(40,26(6)7)27(8)9)30-24-31(38(15-5)25-30)33(39)36-20-16-21-37(13-3)14-4/h17-18,23-27,40H,11-16,19-22H2,1-10H3,(H,36,39).
What are the key properties of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide has a molecular weight of 569.88 g/mol, XLogP of 7.20, 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-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162668108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).