[(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea

C22H25N5O2 — CID 91516459

IUPAC[(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea
SMILESCOC1=Nc2cc(C)c(C)cc2C(c2ccccc2C)=NC1/C(C)=N\NC(N)=O
InChIInChI=1S/C22H25N5O2/c1-12-8-6-7-9-16(12)20-17-10-13(2)14(3)11-18(17)24-21(29-5)19(25-20)15(4)26-27-22(23)28/h6-11,19H,1-5H3,(H3,23,27,28)/b26-15-
InChIKeyIQGKIBMFASBUQG-YSMPRRRNSA-N
MW391.48 g/mol
LogP3.55
Rot. Bonds3

About [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea

[(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea (PubChem CID 91516459) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea
PubChem CID91516459
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name[(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea
SMILESCOC1=Nc2cc(C)c(C)cc2C(c2ccccc2C)=NC1/C(C)=N\NC(N)=O
InChIInChI=1S/C22H25N5O2/c1-12-8-6-7-9-16(12)20-17-10-13(2)14(3)11-18(17)24-21(29-5)19(25-20)15(4)26-27-22(23)28/h6-11,19H,1-5H3,(H3,23,27,28)/b26-15-
InChIKeyIQGKIBMFASBUQG-YSMPRRRNSA-N
XLogP3.55
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea?
The IUPAC name of [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea (CID 91516459) is [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea?
The canonical SMILES for [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea is COC1=Nc2cc(C)c(C)cc2C(c2ccccc2C)=NC1/C(C)=N\NC(N)=O.
What is the InChIKey of [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea?
The InChIKey is IQGKIBMFASBUQG-YSMPRRRNSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-12-8-6-7-9-16(12)20-17-10-13(2)14(3)11-18(17)24-21(29-5)19(25-20)15(4)26-27-22(23)28/h6-11,19H,1-5H3,(H3,23,27,28)/b26-15-.
What are the key properties of [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea?
[(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea has a molecular weight of 391.48 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[2-methoxy-7,8-dimethyl-5-(2-methylphenyl)-3H-1,4-benzodiazepin-3-yl]ethylideneamino]urea is sourced from PubChem (CID 91516459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).