N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

C33H55N3O3 — CID 162671844

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

About N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide

N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 162671844) 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-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
PubChem CID162671844
Molecular FormulaC33H55N3O3
Molecular Weight541.82 g/mol
Exact Mass541.42
IUPAC NameN-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCCCC(C)(C)O)c(C)c2)cn1CC
InChIInChI=1S/C33H55N3O3/c1-9-33(10-2,27-17-18-30(26(6)23-27)39-22-15-14-19-32(7,8)38)28-24-29(36(13-5)25-28)31(37)34-20-16-21-35(11-3)12-4/h17-18,23-25,38H,9-16,19-22H2,1-8H3,(H,34,37)
InChIKeyWXAPCVXNDBCXCP-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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Related Compounds

N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162671292
N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 175675806
1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 162673797
1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 162674164
2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid
CID 175030337
7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide
CID 134426097
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
CID 73352551
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzamide
CID 3340363
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
3-amino-N-[3-(diethylamino)propyl]-4-propoxybenzamide
CID 93216760
4-(2,4-dimethylphenoxy)-N,N-diethylbutan-1-amine
CID 2057942

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 162671844) is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCCCC(C)(C)O)c(C)c2)cn1CC.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is WXAPCVXNDBCXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O3/c1-9-33(10-2,27-17-18-30(26(6)23-27)39-22-15-14-19-32(7,8)38)28-24-29(36(13-5)25-28)31(37)34-20-16-21-35(11-3)12-4/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-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(5-hydroxy-5-methylhexoxy)-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-(5-hydroxy-5-methylhexoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162671844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).