N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide

C25H33N3O3 — CID 69166607

IUPACN-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCNC1CCC(C(=O)NCc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2OC)CC1
InChIInChI=1S/C25H33N3O3/c1-17(29)28(3)23-12-7-18(8-13-23)20-9-14-24(31-4)21(15-20)16-27-25(30)19-5-10-22(26-2)11-6-19/h7-9,12-15,19,22,26H,5-6,10-11,16H2,1-4H3,(H,27,30)
InChIKeyWKVALPBMHMEIRZ-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.74
Rot. Bonds7

About N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide

N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (PubChem CID 69166607) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
PubChem CID69166607
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCNC1CCC(C(=O)NCc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2OC)CC1
InChIInChI=1S/C25H33N3O3/c1-17(29)28(3)23-12-7-18(8-13-23)20-9-14-24(31-4)21(15-20)16-27-25(30)19-5-10-22(26-2)11-6-19/h7-9,12-15,19,22,26H,5-6,10-11,16H2,1-4H3,(H,27,30)
InChIKeyWKVALPBMHMEIRZ-UHFFFAOYSA-N
XLogP3.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165420
N-[[5-(3-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69166880
N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69165871
N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166384
N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
CID 69186915
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165743
[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-ethoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69188984
N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87719518
1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride
CID 69166885
[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]methanol;hydrochloride
CID 69166582
1-acetyl-N-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 110793478
1-acetyl-N-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxamide
CID 32858300

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (CID 69166607) is N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is CNC1CCC(C(=O)NCc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2OC)CC1.
What is the InChIKey of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The InChIKey is WKVALPBMHMEIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(29)28(3)23-12-7-18(8-13-23)20-9-14-24(31-4)21(15-20)16-27-25(30)19-5-10-22(26-2)11-6-19/h7-9,12-15,19,22,26H,5-6,10-11,16H2,1-4H3,(H,27,30).
What are the key properties of N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 69166607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).