2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

C17H30IN5O3 — CID 111401648

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCNc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C17H29N5O3.HI/c1-14(2)13-25-12-4-9-20-17(18-3)21-11-10-19-15-5-7-16(8-6-15)22(23)24;/h5-8,14,19H,4,9-13H2,1-3H3,(H2,18,20,21);1H
InChIKeyKZTUUWAKULAFPJ-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.85
Rot. Bonds11

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111401648) has the molecular formula C17H30IN5O3 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111401648
Molecular FormulaC17H30IN5O3
Molecular Weight479.36 g/mol
Exact Mass479.14
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCNc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C17H29N5O3.HI/c1-14(2)13-25-12-4-9-20-17(18-3)21-11-10-19-15-5-7-16(8-6-15)22(23)24;/h5-8,14,19H,4,9-13H2,1-3H3,(H2,18,20,21);1H
InChIKeyKZTUUWAKULAFPJ-UHFFFAOYSA-N
XLogP2.85
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.85
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641915
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
CID 8562959
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111716884
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857081
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111266983
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111391832

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111401648) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCNc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is KZTUUWAKULAFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3.HI/c1-14(2)13-25-12-4-9-20-17(18-3)21-11-10-19-15-5-7-16(8-6-15)22(23)24;/h5-8,14,19H,4,9-13H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111401648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).