3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide

C27H31ClN2O3 — CID 17058190

IUPAC3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCOc1cc(CNc2cccc(C(=O)NCC(C)C)c2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C27H31ClN2O3/c1-18(2)15-30-27(31)22-6-5-7-23(14-22)29-16-21-12-24(28)26(25(13-21)32-4)33-17-20-10-8-19(3)9-11-20/h5-14,18,29H,15-17H2,1-4H3,(H,30,31)
InChIKeyLYHALYKVBHJBIL-UHFFFAOYSA-N
MW467.01 g/mol
LogP6.23
Rot. Bonds10

About 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide

3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide (PubChem CID 17058190) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide
PubChem CID17058190
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCOc1cc(CNc2cccc(C(=O)NCC(C)C)c2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C27H31ClN2O3/c1-18(2)15-30-27(31)22-6-5-7-23(14-22)29-16-21-12-24(28)26(25(13-21)32-4)33-17-20-10-8-19(3)9-11-20/h5-14,18,29H,15-17H2,1-4H3,(H,30,31)
InChIKeyLYHALYKVBHJBIL-UHFFFAOYSA-N
XLogP6.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide with MolForge

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Related Compounds

3-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-N-(2-methylpropyl)benzamide
CID 17058003
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylaniline
CID 126116176
3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058200
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058076
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057913
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17055649
(2R)-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29187187
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
N-(2-methylpropyl)-3-(pyridin-4-ylmethylamino)benzamide
CID 17057983
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723997
(2R)-2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29057590

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide (CID 17058190) is 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide is COc1cc(CNc2cccc(C(=O)NCC(C)C)c2)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is LYHALYKVBHJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-18(2)15-30-27(31)22-6-5-7-23(14-22)29-16-21-12-24(28)26(25(13-21)32-4)33-17-20-10-8-19(3)9-11-20/h5-14,18,29H,15-17H2,1-4H3,(H,30,31).
What are the key properties of 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide?
3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 467.01 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 17058190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).