3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide

C38H45ClN2O4 — CID 91615699

IUPAC3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide
SMILESCC(C)N(CCC(c1ccccc1)c1c(O)cccc1CCOc1ccc(CCNC(=O)c2ccc(O)c(Cl)c2)cc1)C(C)C
InChIInChI=1S/C38H45ClN2O4/c1-26(2)41(27(3)4)23-20-33(29-9-6-5-7-10-29)37-30(11-8-12-36(37)43)21-24-45-32-16-13-28(14-17-32)19-22-40-38(44)31-15-18-35(42)34(39)25-31/h5-18,25-27,33,42-43H,19-24H2,1-4H3,(H,40,44)
InChIKeyQHXPRSOEJGMPHX-UHFFFAOYSA-N
MW629.24 g/mol
LogP7.99
Rot. Bonds15

About 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide

3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide (PubChem CID 91615699) has the molecular formula C38H45ClN2O4 and a molecular weight of 629.24 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide
PubChem CID91615699
Molecular FormulaC38H45ClN2O4
Molecular Weight629.24 g/mol
Exact Mass628.31
IUPAC Name3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide
SMILESCC(C)N(CCC(c1ccccc1)c1c(O)cccc1CCOc1ccc(CCNC(=O)c2ccc(O)c(Cl)c2)cc1)C(C)C
InChIInChI=1S/C38H45ClN2O4/c1-26(2)41(27(3)4)23-20-33(29-9-6-5-7-10-29)37-30(11-8-12-36(37)43)21-24-45-32-16-13-28(14-17-32)19-22-40-38(44)31-15-18-35(42)34(39)25-31/h5-18,25-27,33,42-43H,19-24H2,1-4H3,(H,40,44)
InChIKeyQHXPRSOEJGMPHX-UHFFFAOYSA-N
XLogP7.99
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.24
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-phenylmethoxyphenyl]ethoxy]phenyl]ethyl]carbamate
CID 91581887
N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide
CID 25222454
3-chloro-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 18115620
4-(2-methoxyethoxy)-N-(2-phenylethyl)benzamide
CID 15943281
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]benzamide
CID 174392041
3-chloro-N-[2-(4-hydroxyphenyl)ethyl]-4-iodobenzamide
CID 103738158
3-(2-methoxyethylsulfamoyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749716
N-[4-(3-chloro-4-hydroxyphenoxy)butyl]benzamide
CID 151448271
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(2-methylpropanoyloxy)benzoate
CID 142655408
3,5-dihydroxy-N-[2-[4-(5-phenylpentoxy)phenyl]ethyl]benzamide
CID 66689343
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol
CID 24876408
2-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-5-(2-phenoxyethylsulfamoyl)benzamide
CID 39466987

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide (CID 91615699) is 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide is CC(C)N(CCC(c1ccccc1)c1c(O)cccc1CCOc1ccc(CCNC(=O)c2ccc(O)c(Cl)c2)cc1)C(C)C.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide?
The InChIKey is QHXPRSOEJGMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClN2O4/c1-26(2)41(27(3)4)23-20-33(29-9-6-5-7-10-29)37-30(11-8-12-36(37)43)21-24-45-32-16-13-28(14-17-32)19-22-40-38(44)31-15-18-35(42)34(39)25-31/h5-18,25-27,33,42-43H,19-24H2,1-4H3,(H,40,44).
What are the key properties of 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide?
3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide has a molecular weight of 629.24 g/mol, XLogP of 7.99, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide is sourced from PubChem (CID 91615699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).