5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one

C29H36N6O2 — CID 23626894

IUPAC5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one
SMILESCOCCN1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc(NCCc3ncc[nH]3)cc2)C1=O
InChIInChI=1S/C29H36N6O2/c1-21-8-13-25-26(20-21)35(24-11-9-23(10-12-24)30-15-14-27-31-16-17-32-27)29(36)34(18-19-37-2)33-28(25)22-6-4-3-5-7-22/h8-13,16-17,20,22,30H,3-7,14-15,18-19H2,1-2H3,(H,31,32)
InChIKeyNYWUHONUPUTNHO-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.88
Rot. Bonds9

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

5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one (PubChem CID 23626894) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one
PubChem CID23626894
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one
SMILESCOCCN1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc(NCCc3ncc[nH]3)cc2)C1=O
InChIInChI=1S/C29H36N6O2/c1-21-8-13-25-26(20-21)35(24-11-9-23(10-12-24)30-15-14-27-31-16-17-32-27)29(36)34(18-19-37-2)33-28(25)22-6-4-3-5-7-22/h8-13,16-17,20,22,30H,3-7,14-15,18-19H2,1-2H3,(H,31,32)
InChIKeyNYWUHONUPUTNHO-UHFFFAOYSA-N
XLogP5.88
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-2-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10027443
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
5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626559
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
CID 23626732
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 23626733

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one (CID 23626894) is 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one is COCCN1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc(NCCc3ncc[nH]3)cc2)C1=O.
What is the InChIKey of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one?
The InChIKey is NYWUHONUPUTNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-21-8-13-25-26(20-21)35(24-11-9-23(10-12-24)30-15-14-27-31-16-17-32-27)29(36)34(18-19-37-2)33-28(25)22-6-4-3-5-7-22/h8-13,16-17,20,22,30H,3-7,14-15,18-19H2,1-2H3,(H,31,32).
What are the key properties of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one has a molecular weight of 500.65 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23626894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).