N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide

C22H29ClN2O3 — CID 66542391

IUPACN-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide
SMILESCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OC(C)C
InChIInChI=1S/C22H29ClN2O3/c1-14(2)9-22(26)25-18-8-6-7-17(11-18)24-13-16-10-20(27-5)21(12-19(16)23)28-15(3)4/h6-8,10-12,14-15,24H,9,13H2,1-5H3,(H,25,26)
InChIKeyXMFDOALJSGBAHB-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.73
Rot. Bonds9

About N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide

N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide (PubChem CID 66542391) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide
PubChem CID66542391
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC NameN-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide
SMILESCOc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OC(C)C
InChIInChI=1S/C22H29ClN2O3/c1-14(2)9-22(26)25-18-8-6-7-17(11-18)24-13-16-10-20(27-5)21(12-19(16)23)28-15(3)4/h6-8,10-12,14-15,24H,9,13H2,1-5H3,(H,25,26)
InChIKeyXMFDOALJSGBAHB-UHFFFAOYSA-N
XLogP5.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542672
N-[3-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66540749
N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544895
N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542879
5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66542843
1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
CID 117395306
N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66541412
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544139
2-[2-(4-methoxy-3-propan-2-yloxyanilino)-2-oxoethyl]benzoic acid
CID 120552915
methyl 2-[2-chloro-4,5-di(propan-2-yloxy)phenyl]acetate
CID 82551491
N-[4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]acetamide
CID 66540435

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide (CID 66542391) is N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide is COc1cc(CNc2cccc(NC(=O)CC(C)C)c2)c(Cl)cc1OC(C)C.
What is the InChIKey of N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide?
The InChIKey is XMFDOALJSGBAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-14(2)9-22(26)25-18-8-6-7-17(11-18)24-13-16-10-20(27-5)21(12-19(16)23)28-15(3)4/h6-8,10-12,14-15,24H,9,13H2,1-5H3,(H,25,26).
What are the key properties of N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide?
N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide has a molecular weight of 404.94 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66542391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).