4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide

C21H25N5O — CID 123498413

IUPAC4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
SMILESCN1CCCN(Cc2ccc(-c3ccc(C(N)=NO)cc3)c(C#N)c2)CC1
InChIInChI=1S/C21H25N5O/c1-25-9-2-10-26(12-11-25)15-16-3-8-20(19(13-16)14-22)17-4-6-18(7-5-17)21(23)24-27/h3-8,13,27H,2,9-12,15H2,1H3,(H2,23,24)
InChIKeyIJVSUTVRPLTPGO-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.46
Rot. Bonds4

About 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide

4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 123498413) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
PubChem CID123498413
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
SMILESCN1CCCN(Cc2ccc(-c3ccc(C(N)=NO)cc3)c(C#N)c2)CC1
InChIInChI=1S/C21H25N5O/c1-25-9-2-10-26(12-11-25)15-16-3-8-20(19(13-16)14-22)17-4-6-18(7-5-17)21(23)24-27/h3-8,13,27H,2,9-12,15H2,1H3,(H2,23,24)
InChIKeyIJVSUTVRPLTPGO-UHFFFAOYSA-N
XLogP2.46
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300760
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 159738304
4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide
CID 144717966
N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide
CID 118683634
2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 118683645
2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86300900
4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24701931
2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86301684
N'-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 144761059
4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75386146
N'-hydroxy-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 76948994
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide (CID 123498413) is 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide is CN1CCCN(Cc2ccc(-c3ccc(C(N)=NO)cc3)c(C#N)c2)CC1.
What is the InChIKey of 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is IJVSUTVRPLTPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-25-9-2-10-26(12-11-25)15-16-3-8-20(19(13-16)14-22)17-4-6-18(7-5-17)21(23)24-27/h3-8,13,27H,2,9-12,15H2,1H3,(H2,23,24).
What are the key properties of 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 363.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 123498413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).