N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide

C27H31ClN2O4 — CID 69027070

IUPACN-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
SMILESCC(C)(Cc1cccc(C(=O)NCc2ccc(Cl)cc2)c1)NC[C@@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C27H31ClN2O4/c1-27(2,30-16-25(33)20-8-11-24(32)22(13-20)17-31)14-19-4-3-5-21(12-19)26(34)29-15-18-6-9-23(28)10-7-18/h3-13,25,30-33H,14-17H2,1-2H3,(H,29,34)/t25-/m1/s1
InChIKeyHMYOEFTXYKRMML-RUZDIDTESA-N
MW483.01 g/mol
LogP4.11
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide

N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide (PubChem CID 69027070) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
PubChem CID69027070
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
SMILESCC(C)(Cc1cccc(C(=O)NCc2ccc(Cl)cc2)c1)NC[C@@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C27H31ClN2O4/c1-27(2,30-16-25(33)20-8-11-24(32)22(13-20)17-31)14-19-4-3-5-21(12-19)26(34)29-15-18-6-9-23(28)10-7-18/h3-13,25,30-33H,14-17H2,1-2H3,(H,29,34)/t25-/m1/s1
InChIKeyHMYOEFTXYKRMML-RUZDIDTESA-N
XLogP4.11
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11443539
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N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69024114
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2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylphenyl)methyl]acetamide
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3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide
CID 143112752
N-[2-(4-hydroxy-2,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11642650
3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 70946812

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide (CID 69027070) is N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide is CC(C)(Cc1cccc(C(=O)NCc2ccc(Cl)cc2)c1)NC[C@@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide?
The InChIKey is HMYOEFTXYKRMML-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-27(2,30-16-25(33)20-8-11-24(32)22(13-20)17-31)14-19-4-3-5-21(12-19)26(34)29-15-18-6-9-23(28)10-7-18/h3-13,25,30-33H,14-17H2,1-2H3,(H,29,34)/t25-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide?
N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide has a molecular weight of 483.01 g/mol, XLogP of 4.11, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide is sourced from PubChem (CID 69027070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).