1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine

C20H31N5O3 — CID 111841258

IUPAC1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCC(CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCCC1)N1CCOCC1
InChIInChI=1S/C20H31N5O3/c1-16(24-10-12-28-13-11-24)14-21-20(23-18-4-2-3-5-18)22-15-17-6-8-19(9-7-17)25(26)27/h6-9,16,18H,2-5,10-15H2,1H3,(H2,21,22,23)
InChIKeyJIEROJAYKXXHAR-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.29
Rot. Bonds7

About 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine

1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111841258) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111841258
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCC(CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCCC1)N1CCOCC1
InChIInChI=1S/C20H31N5O3/c1-16(24-10-12-28-13-11-24)14-21-20(23-18-4-2-3-5-18)22-15-17-6-8-19(9-7-17)25(26)27/h6-9,16,18H,2-5,10-15H2,1H3,(H2,21,22,23)
InChIKeyJIEROJAYKXXHAR-UHFFFAOYSA-N
XLogP2.29
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111764887
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111538012
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
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-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111542194
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111495704
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018649
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111495703
1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111776313

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111841258) is 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine is CC(CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCCC1)N1CCOCC1.
What is the InChIKey of 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is JIEROJAYKXXHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-16(24-10-12-28-13-11-24)14-21-20(23-18-4-2-3-5-18)22-15-17-6-8-19(9-7-17)25(26)27/h6-9,16,18H,2-5,10-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 389.50 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111841258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).