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

C61H88N4O5 — CID 158123048

IUPAC4-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
SMILESCCCCN(CCCC)CCNCc1ccc(OC)c(OCc2ccccc2)c1.CCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(OC)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H50N2O3.C25H38N2O2/c1-5-8-14-30-17-20-33(21-18-30)36(39)38(26-25-37(23-9-6-2)24-10-7-3)28-32-19-22-34(40-4)35(27-32)41-29-31-15-12-11-13-16-31;1-4-6-16-27(17-7-5-2)18-15-26-20-23-13-14-24(28-3)25(19-23)29-21-22-11-9-8-10-12-22/h11-13,15-22,27H,5-10,14,23-26,28-29H2,1-4H3;8-14,19,26H,4-7,15-18,20-21H2,1-3H3
InChIKeyFRVGMELSPNFCAM-UHFFFAOYSA-N
MW957.40 g/mol
LogP13.43
Rot. Bonds34

About 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

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 (PubChem CID 158123048) has the molecular formula C61H88N4O5 and a molecular weight of 957.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158123048
Molecular FormulaC61H88N4O5
Molecular Weight957.40 g/mol
Exact Mass956.68
IUPAC Name4-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
SMILESCCCCN(CCCC)CCNCc1ccc(OC)c(OCc2ccccc2)c1.CCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(OC)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H50N2O3.C25H38N2O2/c1-5-8-14-30-17-20-33(21-18-30)36(39)38(26-25-37(23-9-6-2)24-10-7-3)28-32-19-22-34(40-4)35(27-32)41-29-31-15-12-11-13-16-31;1-4-6-16-27(17-7-5-2)18-15-26-20-23-13-14-24(28-3)25(19-23)29-21-22-11-9-8-10-12-22/h11-13,15-22,27H,5-10,14,23-26,28-29H2,1-4H3;8-14,19,26H,4-7,15-18,20-21H2,1-3H3
InChIKeyFRVGMELSPNFCAM-UHFFFAOYSA-N
XLogP13.43
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.40
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dibutylamino)ethyl]-N-[(3-methyl-4-phenylmethoxyphenyl)methyl]-4-propylbenzamide
CID 142139821
4-butyl-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701759
4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
CID 158921137
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
3,4-dimethoxy-N-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 4309421
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42701819
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-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-phenylmethoxybenzamide
CID 102275791
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CCCC)CCNCc1ccc(OC)c(OCc2ccccc2)c1.CCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(OC)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is FRVGMELSPNFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O3.C25H38N2O2/c1-5-8-14-30-17-20-33(21-18-30)36(39)38(26-25-37(23-9-6-2)24-10-7-3)28-32-19-22-34(40-4)35(27-32)41-29-31-15-12-11-13-16-31;1-4-6-16-27(17-7-5-2)18-15-26-20-23-13-14-24(28-3)25(19-23)29-21-22-11-9-8-10-12-22/h11-13,15-22,27H,5-10,14,23-26,28-29H2,1-4H3;8-14,19,26H,4-7,15-18,20-21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 957.40 g/mol, XLogP of 13.43, 34 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158123048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).