1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine

C19H31N5O2 — CID 111386992

IUPAC1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCN1CCC(C)CC1
InChIInChI=1S/C19H31N5O2/c1-3-20-19(21-11-6-12-23-13-9-16(2)10-14-23)22-15-17-7-4-5-8-18(17)24(25)26/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,20,21,22)
InChIKeyCHXBIAVAJOPPJK-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.77
Rot. Bonds8

About 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111386992) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111386992
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCN1CCC(C)CC1
InChIInChI=1S/C19H31N5O2/c1-3-20-19(21-11-6-12-23-13-9-16(2)10-14-23)22-15-17-7-4-5-8-18(17)24(25)26/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,20,21,22)
InChIKeyCHXBIAVAJOPPJK-UHFFFAOYSA-N
XLogP2.77
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
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-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415664
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111391363
1-ethyl-2-[(2-nitrophenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347937
1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111944365
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111388149
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258880
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387558

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine (CID 111386992) is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is CHXBIAVAJOPPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-3-20-19(21-11-6-12-23-13-9-16(2)10-14-23)22-15-17-7-4-5-8-18(17)24(25)26/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine?
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 361.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111386992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).