2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine

C15H26N12 — CID 20567600

IUPAC2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine
SMILESCN(CCNCc1nc[nH]c1CNCCN(C)/C(N)=N/C#N)/C(N)=N/C#N
InChIInChI=1S/C15H26N12/c1-26(14(18)22-9-16)5-3-20-7-12-13(25-11-24-12)8-21-4-6-27(2)15(19)23-10-17/h11,20-21H,3-8H2,1-2H3,(H2,18,22)(H2,19,23)(H,24,25)
InChIKeyAVERNVINGOSVDN-UHFFFAOYSA-N
MW374.46 g/mol
LogP-1.96
Rot. Bonds10

About 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine

2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine (PubChem CID 20567600) has the molecular formula C15H26N12 and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine.

Molecular Properties

Compound Name2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine
PubChem CID20567600
Molecular FormulaC15H26N12
Molecular Weight374.46 g/mol
Exact Mass374.24
IUPAC Name2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine
SMILESCN(CCNCc1nc[nH]c1CNCCN(C)/C(N)=N/C#N)/C(N)=N/C#N
InChIInChI=1S/C15H26N12/c1-26(14(18)22-9-16)5-3-20-7-12-13(25-11-24-12)8-21-4-6-27(2)15(19)23-10-17/h11,20-21H,3-8H2,1-2H3,(H2,18,22)(H2,19,23)(H,24,25)
InChIKeyAVERNVINGOSVDN-UHFFFAOYSA-N
XLogP-1.96
TPSA183.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine?
The IUPAC name of 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine (CID 20567600) is 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine.
What is the SMILES notation for 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine?
The canonical SMILES for 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine is CN(CCNCc1nc[nH]c1CNCCN(C)/C(N)=N/C#N)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine?
The InChIKey is AVERNVINGOSVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N12/c1-26(14(18)22-9-16)5-3-20-7-12-13(25-11-24-12)8-21-4-6-27(2)15(19)23-10-17/h11,20-21H,3-8H2,1-2H3,(H2,18,22)(H2,19,23)(H,24,25).
What are the key properties of 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine?
2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine has a molecular weight of 374.46 g/mol, XLogP of -1.96, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[2-[[4-[[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylamino]methyl]-1H-imidazol-5-yl]methylamino]ethyl]-1-methylguanidine is sourced from PubChem (CID 20567600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).