5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one

C28H34N6O — CID 23626559

IUPAC5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIInChI=1S/C28H34N6O/c1-20-10-15-24-25(19-20)34(28(35)33(2)32-27(24)21-7-4-3-5-8-21)23-13-11-22(12-14-23)29-16-6-9-26-30-17-18-31-26/h10-15,17-19,21,29H,3-9,16H2,1-2H3,(H,30,31)
InChIKeyOBNYBKBYBUWFOQ-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.25
Rot. Bonds7

About 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one

5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one (PubChem CID 23626559) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
PubChem CID23626559
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIInChI=1S/C28H34N6O/c1-20-10-15-24-25(19-20)34(28(35)33(2)32-27(24)21-7-4-3-5-8-21)23-13-11-22(12-14-23)29-16-6-9-26-30-17-18-31-26/h10-15,17-19,21,29H,3-9,16H2,1-2H3,(H,30,31)
InChIKeyOBNYBKBYBUWFOQ-UHFFFAOYSA-N
XLogP6.25
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
CID 11963968
1-[1-(1H-Imidazol-4-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 9934162
1-[1-(1H-Imidazol-2-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10027443
1-cycloheptyl-1-[(2-phenyl-1H-imidazol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10765096
3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one
CID 23626403
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626557
5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626558
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propyl-1,3,4-benzotriazepin-2-one
CID 23626560
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 23626561
7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626730
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 23626891
1-(3,5-Dimethyl-phenyl)-3-[4-(1H-imidazol-4-ylmethyl)-benzyl]-urea
CID 44383756

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one (CID 23626559) is 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The InChIKey is OBNYBKBYBUWFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-20-10-15-24-25(19-20)34(28(35)33(2)32-27(24)21-7-4-3-5-8-21)23-13-11-22(12-14-23)29-16-6-9-26-30-17-18-31-26/h10-15,17-19,21,29H,3-9,16H2,1-2H3,(H,30,31).
What are the key properties of 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one has a molecular weight of 470.62 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23626559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).