N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide

C15H25N5O2 — CID 90919591

IUPACN-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide
SMILESCc1cncn1CCC/N=C(\C[N+](=O)[O-])NC1CCCCC1
InChIInChI=1S/C15H25N5O2/c1-13-10-16-12-19(13)9-5-8-17-15(11-20(21)22)18-14-6-3-2-4-7-14/h10,12,14H,2-9,11H2,1H3,(H,17,18)
InChIKeyYAPJFJYUXSGRHO-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.18
Rot. Bonds7

About N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide

N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide (PubChem CID 90919591) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide.

Molecular Properties

Compound NameN-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide
PubChem CID90919591
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC NameN-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide
SMILESCc1cncn1CCC/N=C(\C[N+](=O)[O-])NC1CCCCC1
InChIInChI=1S/C15H25N5O2/c1-13-10-16-12-19(13)9-5-8-17-15(11-20(21)22)18-14-6-3-2-4-7-14/h10,12,14H,2-9,11H2,1H3,(H,17,18)
InChIKeyYAPJFJYUXSGRHO-UHFFFAOYSA-N
XLogP2.18
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide?
The IUPAC name of N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide (CID 90919591) is N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide.
What is the SMILES notation for N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide?
The canonical SMILES for N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide is Cc1cncn1CCC/N=C(\C[N+](=O)[O-])NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide?
The InChIKey is YAPJFJYUXSGRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-13-10-16-12-19(13)9-5-8-17-15(11-20(21)22)18-14-6-3-2-4-7-14/h10,12,14H,2-9,11H2,1H3,(H,17,18).
What are the key properties of N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide?
N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide has a molecular weight of 307.40 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethanimidamide is sourced from PubChem (CID 90919591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).