4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide

C20H25N7O — CID 11291914

IUPAC4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2Cc3ccccc3NC(CCN=C(N)N)C2=O)cc1
InChIInChI=1S/C20H25N7O/c21-18(22)14-7-5-13(6-8-14)11-27-12-15-3-1-2-4-16(15)26-17(19(27)28)9-10-25-20(23)24/h1-8,17,26H,9-12H2,(H3,21,22)(H4,23,24,25)
InChIKeyXXTYJQUSYYVSAK-UHFFFAOYSA-N
MW379.47 g/mol
LogP0.96
Rot. Bonds6

About 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide

4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide (PubChem CID 11291914) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide
PubChem CID11291914
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2Cc3ccccc3NC(CCN=C(N)N)C2=O)cc1
InChIInChI=1S/C20H25N7O/c21-18(22)14-7-5-13(6-8-14)11-27-12-15-3-1-2-4-16(15)26-17(19(27)28)9-10-25-20(23)24/h1-8,17,26H,9-12H2,(H3,21,22)(H4,23,24,25)
InChIKeyXXTYJQUSYYVSAK-UHFFFAOYSA-N
XLogP0.96
TPSA146.61 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide (CID 11291914) is 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2Cc3ccccc3NC(CCN=C(N)N)C2=O)cc1.
What is the InChIKey of 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide?
The InChIKey is XXTYJQUSYYVSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c21-18(22)14-7-5-13(6-8-14)11-27-12-15-3-1-2-4-16(15)26-17(19(27)28)9-10-25-20(23)24/h1-8,17,26H,9-12H2,(H3,21,22)(H4,23,24,25).
What are the key properties of 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide?
4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide has a molecular weight of 379.47 g/mol, XLogP of 0.96, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(diaminomethylideneamino)ethyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 11291914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).