N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide

C30H31N3O3 — CID 59088095

IUPACN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
SMILESCc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-21-7-11-26(18-27(21)23-5-3-2-4-6-23)33-25-12-8-22(9-13-25)15-16-31-19-30(36)24-10-14-29(35)28(17-24)32-20-34/h2-14,17-18,20,30-31,33,35-36H,15-16,19H2,1H3,(H,32,34)/t30-/m0/s1
InChIKeyPRKCOFCROJWODI-PMERELPUSA-N
MW481.60 g/mol
LogP5.55
Rot. Bonds11

About N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide (PubChem CID 59088095) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
PubChem CID59088095
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC NameN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
SMILESCc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-21-7-11-26(18-27(21)23-5-3-2-4-6-23)33-25-12-8-22(9-13-25)15-16-31-19-30(36)24-10-14-29(35)28(17-24)32-20-34/h2-14,17-18,20,30-31,33,35-36H,15-16,19H2,1H3,(H,32,34)/t30-/m0/s1
InChIKeyPRKCOFCROJWODI-PMERELPUSA-N
XLogP5.55
TPSA93.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl]formamide
CID 20605115
N-[5-[(1R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 11178908
8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 20605106
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]ethylamino]ethyl]phenyl]formamide
CID 87212137
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108
N-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46193701
(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane
CID 159982898
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 21435549
[1-[3-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 73091854
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
CID 21438047
[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide?
The IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide (CID 59088095) is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide.
What is the SMILES notation for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide?
The canonical SMILES for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide is Cc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1.
What is the InChIKey of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide?
The InChIKey is PRKCOFCROJWODI-PMERELPUSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21-7-11-26(18-27(21)23-5-3-2-4-6-23)33-25-12-8-22(9-13-25)15-16-31-19-30(36)24-10-14-29(35)28(17-24)32-20-34/h2-14,17-18,20,30-31,33,35-36H,15-16,19H2,1H3,(H,32,34)/t30-/m0/s1.
What are the key properties of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide?
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide has a molecular weight of 481.60 g/mol, XLogP of 5.55, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide is sourced from PubChem (CID 59088095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).