3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide

C39H40N2O4 — CID 10393807

IUPAC3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
SMILESNC(=O)c1cccc(CCCN(Cc2ccccc2)CC(O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C39H40N2O4/c40-39(43)35-20-10-18-30(24-35)19-11-23-41(26-31-12-4-1-5-13-31)27-36(42)34-21-22-37(44-28-32-14-6-2-7-15-32)38(25-34)45-29-33-16-8-3-9-17-33/h1-10,12-18,20-22,24-25,36,42H,11,19,23,26-29H2,(H2,40,43)
InChIKeyRWISLHYQMMXBAA-UHFFFAOYSA-N
MW600.76 g/mol
LogP7.11
Rot. Bonds16

About 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide

3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide (PubChem CID 10393807) has the molecular formula C39H40N2O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
PubChem CID10393807
Molecular FormulaC39H40N2O4
Molecular Weight600.76 g/mol
Exact Mass600.30
IUPAC Name3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
SMILESNC(=O)c1cccc(CCCN(Cc2ccccc2)CC(O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C39H40N2O4/c40-39(43)35-20-10-18-30(24-35)19-11-23-41(26-31-12-4-1-5-13-31)27-36(42)34-21-22-37(44-28-32-14-6-2-7-15-32)38(25-34)45-29-33-16-8-3-9-17-33/h1-10,12-18,20-22,24-25,36,42H,11,19,23,26-29H2,(H2,40,43)
InChIKeyRWISLHYQMMXBAA-UHFFFAOYSA-N
XLogP7.11
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 19862670
2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide
CID 139775613
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
3-[3-(diethylamino)propyl]benzamide
CID 175291972
5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
CID 87968113
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
4-[2-(dipropylamino)-1-hydroxyethyl]-2-phenylmethoxyphenol
CID 56625182
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]benzamide
CID 10278330

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide?
The IUPAC name of 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide (CID 10393807) is 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide.
What is the SMILES notation for 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide?
The canonical SMILES for 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide is NC(=O)c1cccc(CCCN(Cc2ccccc2)CC(O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide?
The InChIKey is RWISLHYQMMXBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O4/c40-39(43)35-20-10-18-30(24-35)19-11-23-41(26-31-12-4-1-5-13-31)27-36(42)34-21-22-37(44-28-32-14-6-2-7-15-32)38(25-34)45-29-33-16-8-3-9-17-33/h1-10,12-18,20-22,24-25,36,42H,11,19,23,26-29H2,(H2,40,43).
What are the key properties of 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide?
3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide has a molecular weight of 600.76 g/mol, XLogP of 7.11, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide is sourced from PubChem (CID 10393807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).