1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one

C26H34N4O — CID 155526572

IUPAC1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCN)cc1)C(=O)C(C)(C)N=C2C1CCCCC1
InChIInChI=1S/C26H34N4O/c1-18-9-14-22-23(17-18)30(21-12-10-20(11-13-21)28-16-15-27)25(31)26(2,3)29-24(22)19-7-5-4-6-8-19/h9-14,17,19,28H,4-8,15-16,27H2,1-3H3
InChIKeyAOGJOSRGGFOGED-UHFFFAOYSA-N
MW418.59 g/mol
LogP5.19
Rot. Bonds5

About 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one

1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one (PubChem CID 155526572) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one
PubChem CID155526572
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCN)cc1)C(=O)C(C)(C)N=C2C1CCCCC1
InChIInChI=1S/C26H34N4O/c1-18-9-14-22-23(17-18)30(21-12-10-20(11-13-21)28-16-15-27)25(31)26(2,3)29-24(22)19-7-5-4-6-8-19/h9-14,17,19,28H,4-8,15-16,27H2,1-3H3
InChIKeyAOGJOSRGGFOGED-UHFFFAOYSA-N
XLogP5.19
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one
CID 155536860
1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 69413078
5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one
CID 16750145
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one
CID 91499851
5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one
CID 91501936
N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
CID 71206314
N'-(4-cyclohexylphenyl)ethane-1,2-diamine
CID 82493726
5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one
CID 23624679
3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625631
2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide
CID 69440953
4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide
CID 69404526
1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 69417420

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one?
The IUPAC name of 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one (CID 155526572) is 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCN)cc1)C(=O)C(C)(C)N=C2C1CCCCC1.
What is the InChIKey of 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one?
The InChIKey is AOGJOSRGGFOGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O/c1-18-9-14-22-23(17-18)30(21-12-10-20(11-13-21)28-16-15-27)25(31)26(2,3)29-24(22)19-7-5-4-6-8-19/h9-14,17,19,28H,4-8,15-16,27H2,1-3H3.
What are the key properties of 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one?
1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one has a molecular weight of 418.59 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155526572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).