4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide

C23H26N6 — CID 58652724

IUPAC4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cccc(CNc3ccc(/C(N)=N/C)cc3)c2)cc1
InChIInChI=1S/C23H26N6/c1-27-23(26)19-7-11-21(12-8-19)29-15-17-4-2-3-16(13-17)14-28-20-9-5-18(6-10-20)22(24)25/h2-13,28-29H,14-15H2,1H3,(H3,24,25)(H2,26,27)
InChIKeyJZFYSVQVLMIYHJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.53
Rot. Bonds8

About 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide

4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide (PubChem CID 58652724) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide
PubChem CID58652724
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cccc(CNc3ccc(/C(N)=N/C)cc3)c2)cc1
InChIInChI=1S/C23H26N6/c1-27-23(26)19-7-11-21(12-8-19)29-15-17-4-2-3-16(13-17)14-28-20-9-5-18(6-10-20)22(24)25/h2-13,28-29H,14-15H2,1H3,(H3,24,25)(H2,26,27)
InChIKeyJZFYSVQVLMIYHJ-UHFFFAOYSA-N
XLogP3.53
TPSA112.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.53
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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Related Compounds

4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide
CID 50899640
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
hydrazine;4-[(4-phenoxyphenyl)methylamino]benzenecarboximidamide
CID 142938635
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide
CID 70094072
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606
4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine
CID 143158639

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide?
The IUPAC name of 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide (CID 58652724) is 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2cccc(CNc3ccc(/C(N)=N/C)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide?
The InChIKey is JZFYSVQVLMIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-27-23(26)19-7-11-21(12-8-19)29-15-17-4-2-3-16(13-17)14-28-20-9-5-18(6-10-20)22(24)25/h2-13,28-29H,14-15H2,1H3,(H3,24,25)(H2,26,27).
What are the key properties of 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide?
4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide has a molecular weight of 386.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide is sourced from PubChem (CID 58652724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).