5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

C28H37N5O3 — CID 24875263

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H37N5O3/c1-27(2)9-7-20(8-10-27)23-17-21(28(3,4)36-16-13-33-11-14-35-15-12-33)5-6-24(23)32-26(34)25-30-19-22(18-29)31-25/h5-7,17,19H,8-16H2,1-4H3,(H,30,31)(H,32,34)
InChIKeyNIPQEVVSMAZUMD-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.71
Rot. Bonds8

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24875263) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24875263
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H37N5O3/c1-27(2)9-7-20(8-10-27)23-17-21(28(3,4)36-16-13-33-11-14-35-15-12-33)5-6-24(23)32-26(34)25-30-19-22(18-29)31-25/h5-7,17,19H,8-16H2,1-4H3,(H,30,31)(H,32,34)
InChIKeyNIPQEVVSMAZUMD-UHFFFAOYSA-N
XLogP4.71
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24875263) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is NIPQEVVSMAZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-27(2)9-7-20(8-10-27)23-17-21(28(3,4)36-16-13-33-11-14-35-15-12-33)5-6-24(23)32-26(34)25-30-19-22(18-29)31-25/h5-7,17,19H,8-16H2,1-4H3,(H,30,31)(H,32,34).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24875263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).