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

C28H40N4O2 — CID 58994342

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H40N4O2/c1-20-19-29-25(30-20)26(33)31-24-9-8-22(18-23(24)21-10-12-27(2,3)13-11-21)28(4,5)34-17-16-32-14-6-7-15-32/h8-10,18-19H,6-7,11-17H2,1-5H3,(H,29,30)(H,31,33)
InChIKeyZBGQCXGKBLOAEH-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.91
Rot. Bonds8

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58994342) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58994342
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H40N4O2/c1-20-19-29-25(30-20)26(33)31-24-9-8-22(18-23(24)21-10-12-27(2,3)13-11-21)28(4,5)34-17-16-32-14-6-7-15-32/h8-10,18-19H,6-7,11-17H2,1-5H3,(H,29,30)(H,31,33)
InChIKeyZBGQCXGKBLOAEH-UHFFFAOYSA-N
XLogP5.91
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58994342) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is ZBGQCXGKBLOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-20-19-29-25(30-20)26(33)31-24-9-8-22(18-23(24)21-10-12-27(2,3)13-11-21)28(4,5)34-17-16-32-14-6-7-15-32/h8-10,18-19H,6-7,11-17H2,1-5H3,(H,29,30)(H,31,33).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 464.65 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).