4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine

C53H88N4O4 — CID 158921137

IUPAC4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
SMILESCCCCOc1ccc(CN(CCN(CCCC)CCCC)C(=O)c2ccc(OCCCC)cc2)cc1.CCCCOc1ccc(CNCCN(CCCC)CCCC)cc1
InChIInChI=1S/C32H50N2O3.C21H38N2O/c1-5-9-21-33(22-10-6-2)23-24-34(27-28-13-17-30(18-14-28)36-25-11-7-3)32(35)29-15-19-31(20-16-29)37-26-12-8-4;1-4-7-15-23(16-8-5-2)17-14-22-19-20-10-12-21(13-11-20)24-18-9-6-3/h13-20H,5-12,21-27H2,1-4H3;10-13,22H,4-9,14-19H2,1-3H3
InChIKeyJHVRFDZBVWUXBK-UHFFFAOYSA-N
MW845.31 g/mol
LogP12.45
Rot. Bonds35

About 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine

4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine (PubChem CID 158921137) has the molecular formula C53H88N4O4 and a molecular weight of 845.31 g/mol. Its IUPAC name is 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine.

Molecular Properties

Compound Name4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
PubChem CID158921137
Molecular FormulaC53H88N4O4
Molecular Weight845.31 g/mol
Exact Mass844.68
IUPAC Name4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
SMILESCCCCOc1ccc(CN(CCN(CCCC)CCCC)C(=O)c2ccc(OCCCC)cc2)cc1.CCCCOc1ccc(CNCCN(CCCC)CCCC)cc1
InChIInChI=1S/C32H50N2O3.C21H38N2O/c1-5-9-21-33(22-10-6-2)23-24-34(27-28-13-17-30(18-14-28)36-25-11-7-3)32(35)29-15-19-31(20-16-29)37-26-12-8-4;1-4-7-15-23(16-8-5-2)17-14-22-19-20-10-12-21(13-11-20)24-18-9-6-3/h13-20H,5-12,21-27H2,1-4H3;10-13,22H,4-9,14-19H2,1-3H3
InChIKeyJHVRFDZBVWUXBK-UHFFFAOYSA-N
XLogP12.45
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.31
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
CID 142139819
N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 142139849
ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate
CID 142139800
2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid
CID 11387548
5-[(4-butoxyphenyl)methylamino]pentanamide
CID 106233532
4-butoxy-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]benzamide
CID 15136982
4-butyl-N-[2-(dibutylamino)ethyl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclohepta-1,3,5-triene-1-carboxamide;ethane
CID 142139825
4-butoxy-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]benzamide
CID 18113059
N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
CID 43911706

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine?
The IUPAC name of 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine (CID 158921137) is 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine.
What is the SMILES notation for 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine?
The canonical SMILES for 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine is CCCCOc1ccc(CN(CCN(CCCC)CCCC)C(=O)c2ccc(OCCCC)cc2)cc1.CCCCOc1ccc(CNCCN(CCCC)CCCC)cc1.
What is the InChIKey of 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine?
The InChIKey is JHVRFDZBVWUXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O3.C21H38N2O/c1-5-9-21-33(22-10-6-2)23-24-34(27-28-13-17-30(18-14-28)36-25-11-7-3)32(35)29-15-19-31(20-16-29)37-26-12-8-4;1-4-7-15-23(16-8-5-2)17-14-22-19-20-10-12-21(13-11-20)24-18-9-6-3/h13-20H,5-12,21-27H2,1-4H3;10-13,22H,4-9,14-19H2,1-3H3.
What are the key properties of 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine?
4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine has a molecular weight of 845.31 g/mol, XLogP of 12.45, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine is sourced from PubChem (CID 158921137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).