1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine

C22H35N5O2 — CID 111018649

IUPAC1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NC2CCCCC2)CC1
InChIInChI=1S/C22H35N5O2/c1-2-14-26-15-12-20(13-16-26)25-22(24-19-6-4-3-5-7-19)23-17-18-8-10-21(11-9-18)27(28)29/h8-11,19-20H,2-7,12-17H2,1H3,(H2,23,24,25)
InChIKeyHTKUAEJZJPNUEE-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.84
Rot. Bonds7

About 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine

1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018649) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018649
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NC2CCCCC2)CC1
InChIInChI=1S/C22H35N5O2/c1-2-14-26-15-12-20(13-16-26)25-22(24-19-6-4-3-5-7-19)23-17-18-8-10-21(11-9-18)27(28)29/h8-11,19-20H,2-7,12-17H2,1H3,(H2,23,24,25)
InChIKeyHTKUAEJZJPNUEE-UHFFFAOYSA-N
XLogP3.84
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(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-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019259
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111495704
1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111841258
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111495703
1-(1-benzylpiperidin-4-yl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111345931
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111018649) is 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NC2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is HTKUAEJZJPNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-2-14-26-15-12-20(13-16-26)25-22(24-19-6-4-3-5-7-19)23-17-18-8-10-21(11-9-18)27(28)29/h8-11,19-20H,2-7,12-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 401.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).