N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide

C10H17N5O2 — CID 54038454

IUPACN-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCCCc1cnc[nH]1
InChIInChI=1S/C10H17N5O2/c1-11-10(7-15(16)17)13-5-3-2-4-9-6-12-8-14-9/h6,8H,2-5,7H2,1H3,(H,11,13)(H,12,14)
InChIKeyLKQGWYMNFGLPNG-UHFFFAOYSA-N
MW239.28 g/mol
LogP0.63
Rot. Bonds7

About N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide

N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide (PubChem CID 54038454) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide
PubChem CID54038454
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC NameN-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCCCc1cnc[nH]1
InChIInChI=1S/C10H17N5O2/c1-11-10(7-15(16)17)13-5-3-2-4-9-6-12-8-14-9/h6,8H,2-5,7H2,1H3,(H,11,13)(H,12,14)
InChIKeyLKQGWYMNFGLPNG-UHFFFAOYSA-N
XLogP0.63
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-imidazol-5-yl)propyl]-2-methylguanidine
CID 13499387
1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine
CID 23524452
3-(1H-imidazol-5-yl)-N-methylpropan-1-amine
CID 19776442
3-(1H-imidazol-5-yl)propyl N-pentylcarbamate
CID 10537959
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
3-(1H-imidazol-5-yl)propyl N-octylcarbamate
CID 10564790
1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
5-(1H-imidazol-5-yl)-N-(2-methylpropyl)pentan-1-amine
CID 11499453
5-hexyl-1H-imidazole
CID 14225142

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide?
The IUPAC name of N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide (CID 54038454) is N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide.
What is the SMILES notation for N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide?
The canonical SMILES for N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide is C/N=C(\C[N+](=O)[O-])NCCCCc1cnc[nH]1.
What is the InChIKey of N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide?
The InChIKey is LKQGWYMNFGLPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-11-10(7-15(16)17)13-5-3-2-4-9-6-12-8-14-9/h6,8H,2-5,7H2,1H3,(H,11,13)(H,12,14).
What are the key properties of N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide?
N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide has a molecular weight of 239.28 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-5-yl)butyl]-N'-methyl-2-nitroethanimidamide is sourced from PubChem (CID 54038454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).