N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine

C21H36N10 — CID 102599835

IUPACN-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine
SMILESCc1[nH]cnc1CNCCN(CCNCc1nc[nH]c1C)CCNCc1nc[nH]c1C
InChIInChI=1S/C21H36N10/c1-16-19(28-13-25-16)10-22-4-7-31(8-5-23-11-20-17(2)26-14-29-20)9-6-24-12-21-18(3)27-15-30-21/h13-15,22-24H,4-12H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyXBZMFKDBKMGKSU-UHFFFAOYSA-N
MW428.59 g/mol
LogP0.75
Rot. Bonds15

About N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine

N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine (PubChem CID 102599835) has the molecular formula C21H36N10 and a molecular weight of 428.59 g/mol. Its IUPAC name is N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine
PubChem CID102599835
Molecular FormulaC21H36N10
Molecular Weight428.59 g/mol
Exact Mass428.31
IUPAC NameN-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine
SMILESCc1[nH]cnc1CNCCN(CCNCc1nc[nH]c1C)CCNCc1nc[nH]c1C
InChIInChI=1S/C21H36N10/c1-16-19(28-13-25-16)10-22-4-7-31(8-5-23-11-20-17(2)26-14-29-20)9-6-24-12-21-18(3)27-15-30-21/h13-15,22-24H,4-12H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyXBZMFKDBKMGKSU-UHFFFAOYSA-N
XLogP0.75
TPSA125.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5'-methyl-1H,3'H-2,4'-biimidazole
CID 56706438
1-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazine
CID 3817838
2-(1H-imidazol-5-ylmethylimino)-N,N-bis[2-(1H-imidazol-5-ylmethylimino)ethyl]ethanamine
CID 91172642
N-ethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 50956167
N-cyclopentyl-N,N'-dimethyl-N'-[(4-methyl-1H-imidazol-5-yl)methyl]ethane-1,2-diamine
CID 50974480
1-(1-isobutylpyrrolidin-3-yl)-N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]methanamine
CID 50979891
2'-ethyl-1-[3-(1H-imidazol-1-yl)propyl]-5'-methyl-1H,3'H-2,4'-biimidazole
CID 56747714
1-[2-(1H-imidazol-1-yl)ethyl]-5'-methyl-1H,3'H-2,4'-biimidazole
CID 56760442
N,N-bis[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N-propylamine
CID 12146731
N,N,N-Trimethyl(5-methyl-1H-imidazol-4-yl)methanaminium iodide
CID 13231084
N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]ethanamine
CID 14010475
1-ethyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-sulfanylideneguanidine
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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine (CID 102599835) is N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine is Cc1[nH]cnc1CNCCN(CCNCc1nc[nH]c1C)CCNCc1nc[nH]c1C.
What is the InChIKey of N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is XBZMFKDBKMGKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N10/c1-16-19(28-13-25-16)10-22-4-7-31(8-5-23-11-20-17(2)26-14-29-20)9-6-24-12-21-18(3)27-15-30-21/h13-15,22-24H,4-12H2,1-3H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine?
N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 428.59 g/mol, XLogP of 0.75, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-imidazol-4-yl)methyl]-N',N'-bis[2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 102599835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).