(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine

C18H19N5O2 — CID 45483747

IUPAC(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1cccc2ccccc12
InChIInChI=1S/C18H19N5O2/c24-23(25)13-18(20-9-4-11-22-12-10-19-14-22)21-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8,10,12-14,20-21H,4,9,11H2/b18-13+
InChIKeyLJMAPFLXMUVIPL-QGOAFFKASA-N
MW337.38 g/mol
LogP3.20
Rot. Bonds8

About (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine

(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine (PubChem CID 45483747) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine
PubChem CID45483747
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1cccc2ccccc12
InChIInChI=1S/C18H19N5O2/c24-23(25)13-18(20-9-4-11-22-12-10-19-14-22)21-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8,10,12-14,20-21H,4,9,11H2/b18-13+
InChIKeyLJMAPFLXMUVIPL-QGOAFFKASA-N
XLogP3.20
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(naphthalen-2-yl)-1H-imidazole
CID 23644748
4-((3-(1H-imidazol-1-yl)propyl)amino)-1-ethyl-3-nitroquinolin-2(1H)-one
CID 3517082
N-naphthalen-1-yl-2-[5-(4-nitrophenyl)imidazol-1-yl]acetamide
CID 1337611
2-(3-Imidazol-1-ylpropylamino)-5-nitrobenzonitrile
CID 4780362
2-[1-(1-naphthyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275154
(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine
CID 25022404
(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 25055692
1-[[4-(Imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole
CID 914449
1-(3-(1H-imidazol-1-yl)propyl)-3-naphthalen-1-ylthiourea
CID 6539183
3-imidazol-1-yl-N-naphthalen-2-ylpropanamide
CID 4833225
[4-(Imidazol-1-yl-phenyl-methyl)-phenyl]-naphthalen-2-yl-amine
CID 25141344
N-[(3-benzylimidazol-4-yl)methyl]-3-phenylaniline
CID 44157212

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine (CID 45483747) is (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine is O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1cccc2ccccc12.
What is the InChIKey of (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine?
The InChIKey is LJMAPFLXMUVIPL-QGOAFFKASA-N. The full InChI is InChI=1S/C18H19N5O2/c24-23(25)13-18(20-9-4-11-22-12-10-19-14-22)21-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8,10,12-14,20-21H,4,9,11H2/b18-13+.
What are the key properties of (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine?
(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine has a molecular weight of 337.38 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 45483747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).