1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine

C14H19N5O2 — CID 136922113

IUPAC1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCNc1ccccc1[N+](=O)[O-])NCC
InChIInChI=1S/C14H19N5O2/c1-3-9-17-14(15-4-2)18-11-10-16-12-7-5-6-8-13(12)19(20)21/h1,5-8,16H,4,9-11H2,2H3,(H2,15,17,18)
InChIKeyLBXUUKNZJGBGKV-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.20
Rot. Bonds7

About 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine

1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine (PubChem CID 136922113) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
PubChem CID136922113
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCNc1ccccc1[N+](=O)[O-])NCC
InChIInChI=1S/C14H19N5O2/c1-3-9-17-14(15-4-2)18-11-10-16-12-7-5-6-8-13(12)19(20)21/h1,5-8,16H,4,9-11H2,2H3,(H2,15,17,18)
InChIKeyLBXUUKNZJGBGKV-UHFFFAOYSA-N
XLogP1.20
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.20
H-Bond Donors ≤ 53
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-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
CID 111227314
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141038
2-(2-nitroanilino)-N-prop-2-ynylacetamide
CID 47401063
ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329021
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968758
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110937696
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111217125
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643010
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111712777
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922173

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine (CID 136922113) is 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CCNc1ccccc1[N+](=O)[O-])NCC.
What is the InChIKey of 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine?
The InChIKey is LBXUUKNZJGBGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-3-9-17-14(15-4-2)18-11-10-16-12-7-5-6-8-13(12)19(20)21/h1,5-8,16H,4,9-11H2,2H3,(H2,15,17,18).
What are the key properties of 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine has a molecular weight of 289.34 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 136922113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).