N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide

C29H40N4O3 — CID 143568092

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H40N4O3/c1-21-19-30-26(31-21)27(34)32-25-5-4-23(18-24(25)22-6-8-28(2,3)9-7-22)29(10-14-35-15-11-29)20-33-12-16-36-17-13-33/h4-6,18-19H,7-17,20H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyQOTOLCIJPRBYQO-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.94
Rot. Bonds6

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 143568092) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID143568092
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H40N4O3/c1-21-19-30-26(31-21)27(34)32-25-5-4-23(18-24(25)22-6-8-28(2,3)9-7-22)29(10-14-35-15-11-29)20-33-12-16-36-17-13-33/h4-6,18-19H,7-17,20H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyQOTOLCIJPRBYQO-UHFFFAOYSA-N
XLogP4.94
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 143568092) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is QOTOLCIJPRBYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-21-19-30-26(31-21)27(34)32-25-5-4-23(18-24(25)22-6-8-28(2,3)9-7-22)29(10-14-35-15-11-29)20-33-12-16-36-17-13-33/h4-6,18-19H,7-17,20H2,1-3H3,(H,30,31)(H,32,34).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 492.66 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 143568092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).