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

C29H47N3O3 — CID 162671292

IUPACN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cn1CC
InChIInChI=1S/C29H47N3O3/c1-8-29(9-2,24-14-15-27(22(6)18-24)35-21-23(7)33)25-19-26(32(12-5)20-25)28(34)30-16-13-17-31(10-3)11-4/h14-15,18-20,23,33H,8-13,16-17,21H2,1-7H3,(H,30,34)
InChIKeyLIXGFJPNLVCRNX-UHFFFAOYSA-N
MW485.71 g/mol
LogP5.14
Rot. Bonds15

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

N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 162671292) has the molecular formula C29H47N3O3 and a molecular weight of 485.71 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
PubChem CID162671292
Molecular FormulaC29H47N3O3
Molecular Weight485.71 g/mol
Exact Mass485.36
IUPAC NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cn1CC
InChIInChI=1S/C29H47N3O3/c1-8-29(9-2,24-14-15-27(22(6)18-24)35-21-23(7)33)25-19-26(32(12-5)20-25)28(34)30-16-13-17-31(10-3)11-4/h14-15,18-20,23,33H,8-13,16-17,21H2,1-7H3,(H,30,34)
InChIKeyLIXGFJPNLVCRNX-UHFFFAOYSA-N
XLogP5.14
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 55.14
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-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 162671292) is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cn1CC.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is LIXGFJPNLVCRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O3/c1-8-29(9-2,24-14-15-27(22(6)18-24)35-21-23(7)33)25-19-26(32(12-5)20-25)28(34)30-16-13-17-31(10-3)11-4/h14-15,18-20,23,33H,8-13,16-17,21H2,1-7H3,(H,30,34).
What are the key properties of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide has a molecular weight of 485.71 g/mol, XLogP of 5.14, 15 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-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162671292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).