N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C24H28N4O2 — CID 58994388

IUPACN-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C(=C)CNCCOC)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C24H28N4O2/c1-4-20-16-26-23(27-20)24(29)28-22-11-10-19(17(2)15-25-12-13-30-3)14-21(22)18-8-6-5-7-9-18/h1,8,10-11,14,16,25H,2,5-7,9,12-13,15H2,3H3,(H,26,27)(H,28,29)
InChIKeySFAMHKGVYHUVIJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.85
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994388) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58994388
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C(=C)CNCCOC)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C24H28N4O2/c1-4-20-16-26-23(27-20)24(29)28-22-11-10-19(17(2)15-25-12-13-30-3)14-21(22)18-8-6-5-7-9-18/h1,8,10-11,14,16,25H,2,5-7,9,12-13,15H2,3H3,(H,26,27)(H,28,29)
InChIKeySFAMHKGVYHUVIJ-UHFFFAOYSA-N
XLogP3.85
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994388) is N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C(=C)CNCCOC)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is SFAMHKGVYHUVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-4-20-16-26-23(27-20)24(29)28-22-11-10-19(17(2)15-25-12-13-30-3)14-21(22)18-8-6-5-7-9-18/h1,8,10-11,14,16,25H,2,5-7,9,12-13,15H2,3H3,(H,26,27)(H,28,29).
What are the key properties of N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).