(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen

C44H46N2O4 — CID 160900654

IUPAC(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
SMILESCOc1ccc(Nc2ccc(CCN(Cc3ccccc3)C[C@H](O)c3ccc(OCc4ccccc4)c(CO)c3)cc2)cc1-c1ccccc1.[H][H]
InChIInChI=1S/C44H44N2O4.H2/c1-49-44-24-22-40(28-41(44)36-15-9-4-10-16-36)45-39-20-17-33(18-21-39)25-26-46(29-34-11-5-2-6-12-34)30-42(48)37-19-23-43(38(27-37)31-47)50-32-35-13-7-3-8-14-35;/h2-24,27-28,42,45,47-48H,25-26,29-32H2,1H3;1H/t42-;/m0./s1
InChIKeySPLLOIKNPPNGQJ-SSRBEJHDSA-N
MW666.86 g/mol
LogP9.20
Rot. Bonds16

About (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen

(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen (PubChem CID 160900654) has the molecular formula C44H46N2O4 and a molecular weight of 666.86 g/mol. Its IUPAC name is (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen.

Molecular Properties

Compound Name(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
PubChem CID160900654
Molecular FormulaC44H46N2O4
Molecular Weight666.86 g/mol
Exact Mass666.35
IUPAC Name(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
SMILESCOc1ccc(Nc2ccc(CCN(Cc3ccccc3)C[C@H](O)c3ccc(OCc4ccccc4)c(CO)c3)cc2)cc1-c1ccccc1.[H][H]
InChIInChI=1S/C44H44N2O4.H2/c1-49-44-24-22-40(28-41(44)36-15-9-4-10-16-36)45-39-20-17-33(18-21-39)25-26-46(29-34-11-5-2-6-12-34)30-42(48)37-19-23-43(38(27-37)31-47)50-32-35-13-7-3-8-14-35;/h2-24,27-28,42,45,47-48H,25-26,29-32H2,1H3;1H/t42-;/m0./s1
InChIKeySPLLOIKNPPNGQJ-SSRBEJHDSA-N
XLogP9.20
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol
CID 21450201
2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide
CID 139775613
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 143017410
(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane
CID 159982898
5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
CID 87968113

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen?
The IUPAC name of (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen (CID 160900654) is (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen.
What is the SMILES notation for (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen?
The canonical SMILES for (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen is COc1ccc(Nc2ccc(CCN(Cc3ccccc3)C[C@H](O)c3ccc(OCc4ccccc4)c(CO)c3)cc2)cc1-c1ccccc1.[H][H].
What is the InChIKey of (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen?
The InChIKey is SPLLOIKNPPNGQJ-SSRBEJHDSA-N. The full InChI is InChI=1S/C44H44N2O4.H2/c1-49-44-24-22-40(28-41(44)36-15-9-4-10-16-36)45-39-20-17-33(18-21-39)25-26-46(29-34-11-5-2-6-12-34)30-42(48)37-19-23-43(38(27-37)31-47)50-32-35-13-7-3-8-14-35;/h2-24,27-28,42,45,47-48H,25-26,29-32H2,1H3;1H/t42-;/m0./s1.
What are the key properties of (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen?
(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen has a molecular weight of 666.86 g/mol, XLogP of 9.20, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen is sourced from PubChem (CID 160900654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).