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

C26H34N4O2 — CID 155536860

IUPAC1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)N(c1ccc(NCCN)cc1)C(=O)C(C)(C)N=C2C1CCCCC1
InChIInChI=1S/C26H34N4O2/c1-26(2)25(31)30(20-11-9-19(10-12-20)28-16-15-27)23-17-21(32-3)13-14-22(23)24(29-26)18-7-5-4-6-8-18/h9-14,17-18,28H,4-8,15-16,27H2,1-3H3
InChIKeyQPCASFMYNVAVSG-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.89
Rot. Bonds6

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

1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one (PubChem CID 155536860) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one
PubChem CID155536860
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)N(c1ccc(NCCN)cc1)C(=O)C(C)(C)N=C2C1CCCCC1
InChIInChI=1S/C26H34N4O2/c1-26(2)25(31)30(20-11-9-19(10-12-20)28-16-15-27)23-17-21(32-3)13-14-22(23)24(29-26)18-7-5-4-6-8-18/h9-14,17-18,28H,4-8,15-16,27H2,1-3H3
InChIKeyQPCASFMYNVAVSG-UHFFFAOYSA-N
XLogP4.89
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one?
The IUPAC name of 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one (CID 155536860) is 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one is COc1ccc2c(c1)N(c1ccc(NCCN)cc1)C(=O)C(C)(C)N=C2C1CCCCC1.
What is the InChIKey of 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one?
The InChIKey is QPCASFMYNVAVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-26(2)25(31)30(20-11-9-19(10-12-20)28-16-15-27)23-17-21(32-3)13-14-22(23)24(29-26)18-7-5-4-6-8-18/h9-14,17-18,28H,4-8,15-16,27H2,1-3H3.
What are the key properties of 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one?
1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one has a molecular weight of 434.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155536860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).