1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C17H26N4O2 — CID 111946377

IUPAC1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCC1CCCC1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O2/c1-18-17(19-12-6-9-14-7-2-3-8-14)20-13-15-10-4-5-11-16(15)21(22)23/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3,(H2,18,19,20)
InChIKeyNZTFCEVPXVFNIW-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.23
Rot. Bonds7

About 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111946377) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111946377
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCC1CCCC1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O2/c1-18-17(19-12-6-9-14-7-2-3-8-14)20-13-15-10-4-5-11-16(15)21(22)23/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3,(H2,18,19,20)
InChIKeyNZTFCEVPXVFNIW-UHFFFAOYSA-N
XLogP3.23
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-(3-cyclopentylpropyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111947009
1-(3-cyclopentylpropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111946802
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 111946377) is 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(\NCCCC1CCCC1)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is NZTFCEVPXVFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-18-17(19-12-6-9-14-7-2-3-8-14)20-13-15-10-4-5-11-16(15)21(22)23/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 318.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111946377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).