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

C34H57N3O3 — CID 162643126

IUPACN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCCCCC(C)(C)O)c(C)c2)cn1CC
InChIInChI=1S/C34H57N3O3/c1-9-34(10-2,28-18-19-31(27(6)24-28)40-23-16-14-15-20-33(7,8)39)29-25-30(37(13-5)26-29)32(38)35-21-17-22-36(11-3)12-4/h18-19,24-26,39H,9-17,20-23H2,1-8H3,(H,35,38)
InChIKeyHXGNYMGKFJJNTL-UHFFFAOYSA-N
MW555.85 g/mol
LogP7.09
Rot. Bonds19

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

N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 162643126) has the molecular formula C34H57N3O3 and a molecular weight of 555.85 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
PubChem CID162643126
Molecular FormulaC34H57N3O3
Molecular Weight555.85 g/mol
Exact Mass555.44
IUPAC NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCCCCC(C)(C)O)c(C)c2)cn1CC
InChIInChI=1S/C34H57N3O3/c1-9-34(10-2,28-18-19-31(27(6)24-28)40-23-16-14-15-20-33(7,8)39)29-25-30(37(13-5)26-29)32(38)35-21-17-22-36(11-3)12-4/h18-19,24-26,39H,9-17,20-23H2,1-8H3,(H,35,38)
InChIKeyHXGNYMGKFJJNTL-UHFFFAOYSA-N
XLogP7.09
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 57.09
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-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 162643126) is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCCCCC(C)(C)O)c(C)c2)cn1CC.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is HXGNYMGKFJJNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N3O3/c1-9-34(10-2,28-18-19-31(27(6)24-28)40-23-16-14-15-20-33(7,8)39)29-25-30(37(13-5)26-29)32(38)35-21-17-22-36(11-3)12-4/h18-19,24-26,39H,9-17,20-23H2,1-8H3,(H,35,38).
What are the key properties of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide has a molecular weight of 555.85 g/mol, XLogP of 7.09, 19 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-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162643126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).