N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide

C16H17N5 — CID 123674972

IUPACN'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide
SMILES[H]/N=C(/N=C(N)c1ccccc1)N(C)/C(=N/[H])c1ccccc1
InChIInChI=1S/C16H17N5/c1-21(15(18)13-10-6-3-7-11-13)16(19)20-14(17)12-8-4-2-5-9-12/h2-11,18H,1H3,(H3,17,19,20)/b18-15+
InChIKeyXRELLROLVCBYDQ-OBGWFSINSA-N
MW279.35 g/mol
LogP2.28
Rot. Bonds2

About N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide

N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide (PubChem CID 123674972) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide
PubChem CID123674972
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC NameN'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide
SMILES[H]/N=C(/N=C(N)c1ccccc1)N(C)/C(=N/[H])c1ccccc1
InChIInChI=1S/C16H17N5/c1-21(15(18)13-10-6-3-7-11-13)16(19)20-14(17)12-8-4-2-5-9-12/h2-11,18H,1H3,(H3,17,19,20)/b18-15+
InChIKeyXRELLROLVCBYDQ-OBGWFSINSA-N
XLogP2.28
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenecarboximidoyl)-N-phenylbenzenecarboximidamide
CID 102200387
N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
CID 63725873
[amino(phenyl)methylidene]carbamic acid
CID 54409873
N-(2-fluorophenyl)-N-methylbenzenecarboximidamide
CID 55159016
N'-[3-(dimethylamino)phenyl]benzenecarboximidamide
CID 113297943
N-[amino(phenyl)methylidene]-4-(2-cyanophenyl)benzenecarboximidamide
CID 142469905
benzenecarboximidamide;sulfane
CID 172701796
1-chloro-3-(diaminomethylidene)-1-phenylguanidine
CID 54064404
4-(N,N-dimethylcarbamimidoyl)benzamide
CID 69104062
4-tert-butyl-N,N-dimethylbenzenecarboximidamide;4-tert-butyl-N'-methylbenzenecarboximidamide
CID 160588408
N'-hydroxybenzenecarboximidamide
CID 142861747
N'-aminobenzenecarboximidamide
CID 5474957

Frequently Asked Questions

What is the IUPAC name of N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide?
The IUPAC name of N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide (CID 123674972) is N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide.
What is the SMILES notation for N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide?
The canonical SMILES for N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide is [H]/N=C(/N=C(N)c1ccccc1)N(C)/C(=N/[H])c1ccccc1.
What is the InChIKey of N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide?
The InChIKey is XRELLROLVCBYDQ-OBGWFSINSA-N. The full InChI is InChI=1S/C16H17N5/c1-21(15(18)13-10-6-3-7-11-13)16(19)20-14(17)12-8-4-2-5-9-12/h2-11,18H,1H3,(H3,17,19,20)/b18-15+.
What are the key properties of N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide?
N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide has a molecular weight of 279.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-(benzenecarboximidoyl)-N-methylcarbamimidoyl]benzenecarboximidamide is sourced from PubChem (CID 123674972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).