1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide

C26H33N3O2 — CID 69187688

IUPAC1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide
SMILESCCN(CC)C1CCC(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)(C(N)=O)CC1
InChIInChI=1S/C26H33N3O2/c1-4-29(5-2)23-12-14-26(15-13-23,25(28)30)17-22-16-21(10-11-24(22)31-3)20-8-6-19(18-27)7-9-20/h6-11,16,23H,4-5,12-15,17H2,1-3H3,(H2,28,30)
InChIKeyHXEXDTBFLGUYPX-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.53
Rot. Bonds8

About 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide

1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide (PubChem CID 69187688) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide
PubChem CID69187688
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide
SMILESCCN(CC)C1CCC(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)(C(N)=O)CC1
InChIInChI=1S/C26H33N3O2/c1-4-29(5-2)23-12-14-26(15-13-23,25(28)30)17-22-16-21(10-11-24(22)31-3)20-8-6-19(18-27)7-9-20/h6-11,16,23H,4-5,12-15,17H2,1-3H3,(H2,28,30)
InChIKeyHXEXDTBFLGUYPX-UHFFFAOYSA-N
XLogP4.53
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166712
1-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69164482
1-[[2-methoxy-5-[4-[methyl(methylsulfonyl)amino]phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166028
1-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
CID 69164515
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
1-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165235
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 71097148
N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 143670449
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
tert-butyl N-[1-amino-4-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]cyclohexyl]-N-methylcarbamate
CID 70000487
methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
CID 91216987

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide (CID 69187688) is 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide is CCN(CC)C1CCC(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)(C(N)=O)CC1.
What is the InChIKey of 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide?
The InChIKey is HXEXDTBFLGUYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-29(5-2)23-12-14-26(15-13-23,25(28)30)17-22-16-21(10-11-24(22)31-3)20-8-6-19(18-27)7-9-20/h6-11,16,23H,4-5,12-15,17H2,1-3H3,(H2,28,30).
What are the key properties of 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide?
1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-(diethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 69187688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).