1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride

C25H33ClN2O3 — CID 69165341

IUPAC1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
SMILESCCOc1ccc(-c2ccc(C(C)=O)cc2)cc1CC1(C(N)=O)CCC(NC)CC1.Cl
InChIInChI=1S/C25H32N2O3.ClH/c1-4-30-23-10-9-20(19-7-5-18(6-8-19)17(2)28)15-21(23)16-25(24(26)29)13-11-22(27-3)12-14-25;/h5-10,15,22,27H,4,11-14,16H2,1-3H3,(H2,26,29);1H
InChIKeySMUMELIGDNKCIK-UHFFFAOYSA-N
MW445.00 g/mol
LogP4.55
Rot. Bonds8

About 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride

1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 69165341) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
PubChem CID69165341
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
SMILESCCOc1ccc(-c2ccc(C(C)=O)cc2)cc1CC1(C(N)=O)CCC(NC)CC1.Cl
InChIInChI=1S/C25H32N2O3.ClH/c1-4-30-23-10-9-20(19-7-5-18(6-8-19)17(2)28)15-21(23)16-25(24(26)29)13-11-22(27-3)12-14-25;/h5-10,15,22,27H,4,11-14,16H2,1-3H3,(H2,26,29);1H
InChIKeySMUMELIGDNKCIK-UHFFFAOYSA-N
XLogP4.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69164482
1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165235
1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
CID 69164515
1-[[2-methoxy-5-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166028
1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165476
N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 71088800
4-N-[(2-ethoxy-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
CID 69165248
1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide
CID 69187688
1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
CID 69166555
N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87719518
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165743
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165749

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride (CID 69165341) is 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride is CCOc1ccc(-c2ccc(C(C)=O)cc2)cc1CC1(C(N)=O)CCC(NC)CC1.Cl.
What is the InChIKey of 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is SMUMELIGDNKCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3.ClH/c1-4-30-23-10-9-20(19-7-5-18(6-8-19)17(2)28)15-21(23)16-25(24(26)29)13-11-22(27-3)12-14-25;/h5-10,15,22,27H,4,11-14,16H2,1-3H3,(H2,26,29);1H.
What are the key properties of 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride?
1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 445.00 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 69165341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).