1-[2-(4-nitroanilino)ethyl]-2-propylguanidine

C12H19N5O2 — CID 111033963

IUPAC1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N5O2/c1-2-7-15-12(13)16-9-8-14-10-3-5-11(6-4-10)17(18)19/h3-6,14H,2,7-9H2,1H3,(H3,13,15,16)
InChIKeyYLQHBBMAJUDYEL-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.32
Rot. Bonds7

About 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine

1-[2-(4-nitroanilino)ethyl]-2-propylguanidine (PubChem CID 111033963) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
PubChem CID111033963
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N5O2/c1-2-7-15-12(13)16-9-8-14-10-3-5-11(6-4-10)17(18)19/h3-6,14H,2,7-9H2,1H3,(H3,13,15,16)
InChIKeyYLQHBBMAJUDYEL-UHFFFAOYSA-N
XLogP1.32
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.32
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'}

Analyze 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111033976
1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033987
1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033955
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111716019
2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
CID 120983952
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
CID 111212161

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine?
The IUPAC name of 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine (CID 111033963) is 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine?
The canonical SMILES for 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine is CCC/N=C(\N)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine?
The InChIKey is YLQHBBMAJUDYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-2-7-15-12(13)16-9-8-14-10-3-5-11(6-4-10)17(18)19/h3-6,14H,2,7-9H2,1H3,(H3,13,15,16).
What are the key properties of 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine?
1-[2-(4-nitroanilino)ethyl]-2-propylguanidine has a molecular weight of 265.32 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitroanilino)ethyl]-2-propylguanidine is sourced from PubChem (CID 111033963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).