5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide

C23H31ClN4O — CID 89103016

IUPAC5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESC[C@@H]1CC(c2ccc(NC(=O)C3=NCC(Cl)N3)c(C3=CCCCC3)c2)C[C@H](C)N1
InChIInChI=1S/C23H31ClN4O/c1-14-10-18(11-15(2)26-14)17-8-9-20(19(12-17)16-6-4-3-5-7-16)27-23(29)22-25-13-21(24)28-22/h6,8-9,12,14-15,18,21,26H,3-5,7,10-11,13H2,1-2H3,(H,25,28)(H,27,29)/t14-,15+,18?,21?
InChIKeyBFCQTERTSGPAHN-CHLRHJHGSA-N
MW414.98 g/mol
LogP4.39
Rot. Bonds4

About 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide

5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide (PubChem CID 89103016) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
PubChem CID89103016
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESC[C@@H]1CC(c2ccc(NC(=O)C3=NCC(Cl)N3)c(C3=CCCCC3)c2)C[C@H](C)N1
InChIInChI=1S/C23H31ClN4O/c1-14-10-18(11-15(2)26-14)17-8-9-20(19(12-17)16-6-4-3-5-7-16)27-23(29)22-25-13-21(24)28-22/h6,8-9,12,14-15,18,21,26H,3-5,7,10-11,13H2,1-2H3,(H,25,28)(H,27,29)/t14-,15+,18?,21?
InChIKeyBFCQTERTSGPAHN-CHLRHJHGSA-N
XLogP4.39
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide (CID 89103016) is 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide is C[C@@H]1CC(c2ccc(NC(=O)C3=NCC(Cl)N3)c(C3=CCCCC3)c2)C[C@H](C)N1.
What is the InChIKey of 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The InChIKey is BFCQTERTSGPAHN-CHLRHJHGSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-14-10-18(11-15(2)26-14)17-8-9-20(19(12-17)16-6-4-3-5-7-16)27-23(29)22-25-13-21(24)28-22/h6,8-9,12,14-15,18,21,26H,3-5,7,10-11,13H2,1-2H3,(H,25,28)(H,27,29)/t14-,15+,18?,21?.
What are the key properties of 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide has a molecular weight of 414.98 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide is sourced from PubChem (CID 89103016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).