2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

C29H38N4O3 — CID 147128564

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H38N4O3/c1-28(2)9-7-21(8-10-28)25-18-23(29(3,4)36-16-13-33-11-14-35-15-12-33)6-5-22(25)17-26(34)27-31-20-24(19-30)32-27/h5-7,18,20H,8-17H2,1-4H3,(H,31,32)
InChIKeyBPTLGBQSEGJZTF-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.88
Rot. Bonds9

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 147128564) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID147128564
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C29H38N4O3/c1-28(2)9-7-21(8-10-28)25-18-23(29(3,4)36-16-13-33-11-14-35-15-12-33)6-5-22(25)17-26(34)27-31-20-24(19-30)32-27/h5-7,18,20H,8-17H2,1-4H3,(H,31,32)
InChIKeyBPTLGBQSEGJZTF-UHFFFAOYSA-N
XLogP4.88
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-methyl-1-(2-morpholin-4-yl-ethoxy)-ethyl]-phenyl}-amide
CID 24875263
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149514339
2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160635411
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 161812220
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 157167640
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386919
2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386962
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one
CID 58386976
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386993
methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 58387013
(2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate
CID 71105131
[2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate
CID 123501806

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 147128564) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is BPTLGBQSEGJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-28(2)9-7-21(8-10-28)25-18-23(29(3,4)36-16-13-33-11-14-35-15-12-33)6-5-22(25)17-26(34)27-31-20-24(19-30)32-27/h5-7,18,20H,8-17H2,1-4H3,(H,31,32).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 490.65 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 147128564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).