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

C20H31N5O3 — CID 111003827

IUPAC2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C20H31N5O3/c1-21-19(22-15-17-6-5-7-18(14-17)25(26)27)23-16-20(8-3-2-4-9-20)24-10-12-28-13-11-24/h5-7,14H,2-4,8-13,15-16H2,1H3,(H2,21,22,23)
InChIKeyKSIJJAPABKOJCD-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.29
Rot. Bonds6

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

2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111003827) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111003827
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C20H31N5O3/c1-21-19(22-15-17-6-5-7-18(14-17)25(26)27)23-16-20(8-3-2-4-9-20)24-10-12-28-13-11-24/h5-7,14H,2-4,8-13,15-16H2,1H3,(H2,21,22,23)
InChIKeyKSIJJAPABKOJCD-UHFFFAOYSA-N
XLogP2.29
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003169
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111003831
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111003876
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111771475
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111004492
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003675
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111314912
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003674
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111931700
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004484
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111003487

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine (CID 111003827) is 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(\NCc1cccc([N+](=O)[O-])c1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is KSIJJAPABKOJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-21-19(22-15-17-6-5-7-18(14-17)25(26)27)23-16-20(8-3-2-4-9-20)24-10-12-28-13-11-24/h5-7,14H,2-4,8-13,15-16H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine?
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 389.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111003827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).