4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane

C36H61N3O2 — CID 142139825

IUPAC4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane
SMILESCC.CCCCC1=CC=C(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(OCCCN(C)C)cc2)CC=C1
InChIInChI=1S/C34H55N3O2.C2H6/c1-6-9-14-30-15-12-16-32(20-17-30)34(38)37(27-26-36(24-10-7-2)25-11-8-3)29-31-18-21-33(22-19-31)39-28-13-23-35(4)5;1-2/h12,15,17-22H,6-11,13-14,16,23-29H2,1-5H3;1-2H3
InChIKeyAYBDIZHYYYXNSD-UHFFFAOYSA-N
MW567.90 g/mol
LogP8.28
Rot. Bonds20

About 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane

4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane (PubChem CID 142139825) has the molecular formula C36H61N3O2 and a molecular weight of 567.90 g/mol. Its IUPAC name is 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane.

Molecular Properties

Compound Name4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane
PubChem CID142139825
Molecular FormulaC36H61N3O2
Molecular Weight567.90 g/mol
Exact Mass567.48
IUPAC Name4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane
SMILESCC.CCCCC1=CC=C(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(OCCCN(C)C)cc2)CC=C1
InChIInChI=1S/C34H55N3O2.C2H6/c1-6-9-14-30-15-12-16-32(20-17-30)34(38)37(27-26-36(24-10-7-2)25-11-8-3)29-31-18-21-33(22-19-31)39-28-13-23-35(4)5;1-2/h12,15,17-22H,6-11,13-14,16,23-29H2,1-5H3;1-2H3
InChIKeyAYBDIZHYYYXNSD-UHFFFAOYSA-N
XLogP8.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
CID 158921137
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649
N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine
CID 46890174
4-ethyl-N,N-dipropylcyclohepta-1,3,5-triene-1-carboxamide
CID 144717942
N,N-dibutyl-6-[4-(diethylaminomethyl)phenoxy]hexan-1-amine
CID 46890024
1-(2-amino-2-butylhexyl)-3-(4-butylphenyl)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]urea
CID 70023756
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
N-[(4-butoxyphenyl)methyl]-N-(3-butoxypropyl)-2,2-dichloroacetamide
CID 154381705
6-(4-butylphenoxy)hexan-2-one
CID 115492852
N-[3-(dimethylamino)propyl]-3-(4-ethylphenoxy)propanamide
CID 108795819
2-(4-butoxyphenoxy)-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 21119889

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane?
The IUPAC name of 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane (CID 142139825) is 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane.
What is the SMILES notation for 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane?
The canonical SMILES for 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane is CC.CCCCC1=CC=C(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(OCCCN(C)C)cc2)CC=C1.
What is the InChIKey of 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane?
The InChIKey is AYBDIZHYYYXNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N3O2.C2H6/c1-6-9-14-30-15-12-16-32(20-17-30)34(38)37(27-26-36(24-10-7-2)25-11-8-3)29-31-18-21-33(22-19-31)39-28-13-23-35(4)5;1-2/h12,15,17-22H,6-11,13-14,16,23-29H2,1-5H3;1-2H3.
What are the key properties of 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane?
4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane has a molecular weight of 567.90 g/mol, XLogP of 8.28, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane is sourced from PubChem (CID 142139825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).