N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide

C21H24ClN3O3 — CID 22967826

IUPACN-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide
SMILESCCCCC(C)C(=O)Nc1cc(O)c(NCOc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C21H24ClN3O3/c1-3-4-5-14(2)21(27)25-18-11-20(26)19(10-17(18)22)24-13-28-16-8-6-15(12-23)7-9-16/h6-11,14,24,26H,3-5,13H2,1-2H3,(H,25,27)
InChIKeyMJABMSMERDLVAD-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.13
Rot. Bonds9

About N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide

N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide (PubChem CID 22967826) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide
PubChem CID22967826
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC NameN-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide
SMILESCCCCC(C)C(=O)Nc1cc(O)c(NCOc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C21H24ClN3O3/c1-3-4-5-14(2)21(27)25-18-11-20(26)19(10-17(18)22)24-13-28-16-8-6-15(12-23)7-9-16/h6-11,14,24,26H,3-5,13H2,1-2H3,(H,25,27)
InChIKeyMJABMSMERDLVAD-UHFFFAOYSA-N
XLogP5.13
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide
CID 22950647
N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide
CID 71158602
N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide
CID 20576465
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
(2S)-N-(3-chloro-2-methylphenyl)-2-[2-(4-cyanophenoxy)ethylsulfanyl]propanamide
CID 26636473
N-(3-chloro-2-methylphenyl)-2-[2-(4-cyanophenoxy)ethylsulfanyl]propanamide
CID 46634146
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate
CID 22964918
N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide
CID 22967829
N-(2-chloro-4-cyanophenyl)-2-cyanopentanamide
CID 107808316
2-(4-cyanophenoxy)-N-(2-hydroxyphenyl)propanamide
CID 46665197

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide?
The IUPAC name of N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide (CID 22967826) is N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide.
What is the SMILES notation for N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide?
The canonical SMILES for N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide is CCCCC(C)C(=O)Nc1cc(O)c(NCOc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide?
The InChIKey is MJABMSMERDLVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-4-5-14(2)21(27)25-18-11-20(26)19(10-17(18)22)24-13-28-16-8-6-15(12-23)7-9-16/h6-11,14,24,26H,3-5,13H2,1-2H3,(H,25,27).
What are the key properties of N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide?
N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide has a molecular weight of 401.89 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide is sourced from PubChem (CID 22967826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).