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

C18H29N5O3 — CID 111931700

IUPAC2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C18H29N5O3/c1-14(2)17(22-7-9-26-10-8-22)13-21-18(19-3)20-12-15-5-4-6-16(11-15)23(24)25/h4-6,11,14,17H,7-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyVARJDUIAMCFPMH-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.62
Rot. Bonds7

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

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111931700) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111931700
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C18H29N5O3/c1-14(2)17(22-7-9-26-10-8-22)13-21-18(19-3)20-12-15-5-4-6-16(11-15)23(24)25/h4-6,11,14,17H,7-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyVARJDUIAMCFPMH-UHFFFAOYSA-N
XLogP1.62
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.62
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-bromophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111883446
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111930951
3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111930821
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111314912
2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318207
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111845489
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111003827
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930943
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 55519085

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine (CID 111931700) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is VARJDUIAMCFPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-14(2)17(22-7-9-26-10-8-22)13-21-18(19-3)20-12-15-5-4-6-16(11-15)23(24)25/h4-6,11,14,17H,7-10,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine?
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 363.46 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111931700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).