N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

C46H68F6N4O — CID 158733511

IUPACN-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCCCN(CCCC)CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(CCC)cc1.CCCCN(CCCC)CCNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H39F3N2O.C18H29F3N2/c1-4-7-18-32(19-8-5-2)20-21-33(22-24-12-16-26(17-13-24)28(29,30)31)27(34)25-14-10-23(9-6-3)11-15-25;1-3-5-12-23(13-6-4-2)14-11-22-15-16-7-9-17(10-8-16)18(19,20)21/h10-17H,4-9,18-22H2,1-3H3;7-10,22H,3-6,11-15H2,1-2H3
InChIKeyILJRZOZLCHIDON-UHFFFAOYSA-N
MW807.07 g/mol
LogP11.90
Rot. Bonds25

About N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 158733511) has the molecular formula C46H68F6N4O and a molecular weight of 807.07 g/mol. Its IUPAC name is N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID158733511
Molecular FormulaC46H68F6N4O
Molecular Weight807.07 g/mol
Exact Mass806.53
IUPAC NameN-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCCCN(CCCC)CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(CCC)cc1.CCCCN(CCCC)CCNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H39F3N2O.C18H29F3N2/c1-4-7-18-32(19-8-5-2)20-21-33(22-24-12-16-26(17-13-24)28(29,30)31)27(34)25-14-10-23(9-6-3)11-15-25;1-3-5-12-23(13-6-4-2)14-11-22-15-16-7-9-17(10-8-16)18(19,20)21/h10-17H,4-9,18-22H2,1-3H3;7-10,22H,3-6,11-15H2,1-2H3
InChIKeyILJRZOZLCHIDON-UHFFFAOYSA-N
XLogP11.90
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.07
LogP ≤ 511.90
H-Bond Donors ≤ 51
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
4-butyl-N-[2-(dibutylamino)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide;N',N'-dibutyl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 158123048
2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid
CID 11387548
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
N-[[4-(trifluoromethyl)phenyl]methyl]nonan-1-amine
CID 60669224
N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
CID 67188920
4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid
CID 122496223
N-[2-(dibutylamino)ethyl]-N-[(3-methyl-4-phenylmethoxyphenyl)methyl]-4-propylbenzamide
CID 142139821
N,N-diethyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60925934
ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate
CID 142139800
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-N',N'-dibutylethane-1,2-diamine;N'-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-N,N-dibutyl-N'-[(4-pentylphenyl)methyl]ethane-1,2-diamine
CID 162010470

Frequently Asked Questions

What is the IUPAC name of N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (CID 158733511) is N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is CCCCN(CCCC)CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(CCC)cc1.CCCCN(CCCC)CCNCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is ILJRZOZLCHIDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N2O.C18H29F3N2/c1-4-7-18-32(19-8-5-2)20-21-33(22-24-12-16-26(17-13-24)28(29,30)31)27(34)25-14-10-23(9-6-3)11-15-25;1-3-5-12-23(13-6-4-2)14-11-22-15-16-7-9-17(10-8-16)18(19,20)21/h10-17H,4-9,18-22H2,1-3H3;7-10,22H,3-6,11-15H2,1-2H3.
What are the key properties of N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 807.07 g/mol, XLogP of 11.90, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 158733511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).