N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide

C33H36N2O4 — CID 91270693

IUPACN-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(CC(CO)N(Cc2ccccc2)CC(O)COc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C33H36N2O4/c36-24-30(20-26-16-18-27(19-17-26)21-34-33(38)29-12-6-2-7-13-29)35(22-28-10-4-1-5-11-28)23-31(37)25-39-32-14-8-3-9-15-32/h1-19,30-31,36-37H,20-25H2,(H,34,38)
InChIKeyJSPYDXNXTAZOPA-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.46
Rot. Bonds14

About N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide

N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide (PubChem CID 91270693) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide
PubChem CID91270693
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC NameN-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(CC(CO)N(Cc2ccccc2)CC(O)COc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C33H36N2O4/c36-24-30(20-26-16-18-27(19-17-26)21-34-33(38)29-12-6-2-7-13-29)35(22-28-10-4-1-5-11-28)23-31(37)25-39-32-14-8-3-9-15-32/h1-19,30-31,36-37H,20-25H2,(H,34,38)
InChIKeyJSPYDXNXTAZOPA-UHFFFAOYSA-N
XLogP4.46
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide
CID 70166280
4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide
CID 70162595
4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide
CID 70164998
1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
CID 19809079
4-(benzamidomethyl)benzoic acid
CID 10879683
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
N-[[3-[2-(4-phenoxyphenoxy)ethoxy]phenyl]methyl]benzamide
CID 173183648
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614
methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate
CID 118681185
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide (CID 91270693) is N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide is O=C(NCc1ccc(CC(CO)N(Cc2ccccc2)CC(O)COc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide?
The InChIKey is JSPYDXNXTAZOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c36-24-30(20-26-16-18-27(19-17-26)21-34-33(38)29-12-6-2-7-13-29)35(22-28-10-4-1-5-11-28)23-31(37)25-39-32-14-8-3-9-15-32/h1-19,30-31,36-37H,20-25H2,(H,34,38).
What are the key properties of N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide?
N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide has a molecular weight of 524.66 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]-3-hydroxypropyl]phenyl]methyl]benzamide is sourced from PubChem (CID 91270693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).