4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide

C22H23N9 — CID 50899640

IUPAC4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cc(CNc3ccc(/C(N)=N/[H])cc3)cc(N=[N+]=[N-])c2)cc1
InChIInChI=1S/C22H23N9/c23-21(24)16-1-5-18(6-2-16)28-12-14-9-15(11-20(10-14)30-31-27)13-29-19-7-3-17(4-8-19)22(25)26/h1-11,28-29H,12-13H2,(H3,23,24)(H3,25,26)
InChIKeyDUDVUSDYJCUMGS-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.42
Rot. Bonds9

About 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide

4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide (PubChem CID 50899640) has the molecular formula C22H23N9 and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide
PubChem CID50899640
Molecular FormulaC22H23N9
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2cc(CNc3ccc(/C(N)=N/[H])cc3)cc(N=[N+]=[N-])c2)cc1
InChIInChI=1S/C22H23N9/c23-21(24)16-1-5-18(6-2-16)28-12-14-9-15(11-20(10-14)30-31-27)13-29-19-7-3-17(4-8-19)22(25)26/h1-11,28-29H,12-13H2,(H3,23,24)(H3,25,26)
InChIKeyDUDVUSDYJCUMGS-UHFFFAOYSA-N
XLogP4.42
TPSA172.56 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 54.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide
CID 58652724
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
hydrazine;4-[(4-phenoxyphenyl)methylamino]benzenecarboximidamide
CID 142938635
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide
CID 70094072
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[(4-carbamimidoylphenyl)iminomethylamino]benzenecarboximidamide
CID 71586518
4-[(4-bromophenyl)methylamino]-N'-diazenylbenzenecarboximidamide
CID 142938524

Frequently Asked Questions

What is the IUPAC name of 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide?
The IUPAC name of 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide (CID 50899640) is 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2cc(CNc3ccc(/C(N)=N/[H])cc3)cc(N=[N+]=[N-])c2)cc1.
What is the InChIKey of 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide?
The InChIKey is DUDVUSDYJCUMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9/c23-21(24)16-1-5-18(6-2-16)28-12-14-9-15(11-20(10-14)30-31-27)13-29-19-7-3-17(4-8-19)22(25)26/h1-11,28-29H,12-13H2,(H3,23,24)(H3,25,26).
What are the key properties of 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide?
4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide has a molecular weight of 413.49 g/mol, XLogP of 4.42, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-azido-5-[(4-carbamimidoylanilino)methyl]phenyl]methylamino]benzenecarboximidamide is sourced from PubChem (CID 50899640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).