2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine

C18H30N6O2 — CID 111019259

IUPAC2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCNc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H30N6O2/c1-3-12-23-13-8-16(9-14-23)22-18(19-2)21-11-10-20-15-4-6-17(7-5-15)24(25)26/h4-7,16,20H,3,8-14H2,1-2H3,(H2,19,21,22)
InChIKeyAMUCIUWJLNTMJL-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.05
Rot. Bonds8

About 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111019259) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111019259
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCNc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H30N6O2/c1-3-12-23-13-8-16(9-14-23)22-18(19-2)21-11-10-20-15-4-6-17(7-5-15)24(25)26/h4-7,16,20H,3,8-14H2,1-2H3,(H2,19,21,22)
InChIKeyAMUCIUWJLNTMJL-UHFFFAOYSA-N
XLogP2.05
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.05
H-Bond Donors ≤ 53
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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Related Compounds

2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017821
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141648
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018649
1-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763730
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 110987035
N-(4-fluorophenyl)-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111018139
1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760258
N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
CID 111212161
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019828
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111019259) is 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCNc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is AMUCIUWJLNTMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-3-12-23-13-8-16(9-14-23)22-18(19-2)21-11-10-20-15-4-6-17(7-5-15)24(25)26/h4-7,16,20H,3,8-14H2,1-2H3,(H2,19,21,22).
What are the key properties of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 362.48 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111019259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).