1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide

C17H18N6O3 — CID 9278775

IUPAC1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCNc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C17H18N6O3/c1-2-22-15-8-7-12(11-14(15)20-21-22)17(24)19-10-9-18-13-5-3-4-6-16(13)23(25)26/h3-8,11,18H,2,9-10H2,1H3,(H,19,24)
InChIKeyKRLVMBYMSWCQOV-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.20
Rot. Bonds7

About 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide

1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide (PubChem CID 9278775) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide
PubChem CID9278775
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCNc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C17H18N6O3/c1-2-22-15-8-7-12(11-14(15)20-21-22)17(24)19-10-9-18-13-5-3-4-6-16(13)23(25)26/h3-8,11,18H,2,9-10H2,1H3,(H,19,24)
InChIKeyKRLVMBYMSWCQOV-UHFFFAOYSA-N
XLogP2.20
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
1-ethyl-N-(2-phenylphenyl)benzotriazole-5-carboxamide
CID 26727322
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 39982088
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41275493
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide (CID 9278775) is 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCCNc3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide?
The InChIKey is KRLVMBYMSWCQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-2-22-15-8-7-12(11-14(15)20-21-22)17(24)19-10-9-18-13-5-3-4-6-16(13)23(25)26/h3-8,11,18H,2,9-10H2,1H3,(H,19,24).
What are the key properties of 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide?
1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-(2-nitroanilino)ethyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 9278775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).