1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine

C19H29N5O3 — CID 111315834

IUPAC1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H29N5O3/c1-4-9-20-18(21-14-16-5-7-17(8-6-16)24(25)26)22-15-19(2,3)23-10-12-27-13-11-23/h4-8H,1,9-15H2,2-3H3,(H2,20,21,22)
InChIKeyGXFJDSISWCQOAW-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.93
Rot. Bonds8

About 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine

1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine (PubChem CID 111315834) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
PubChem CID111315834
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H29N5O3/c1-4-9-20-18(21-14-16-5-7-17(8-6-16)24(25)26)22-15-19(2,3)23-10-12-27-13-11-23/h4-8H,1,9-15H2,2-3H3,(H2,20,21,22)
InChIKeyGXFJDSISWCQOAW-UHFFFAOYSA-N
XLogP1.93
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.93
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': 'isolated_alkene', '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-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111776313
1-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111003820
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111314956
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111248787
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111313785
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine (CID 111315834) is 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The InChIKey is GXFJDSISWCQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-4-9-20-18(21-14-16-5-7-17(8-6-16)24(25)26)22-15-19(2,3)23-10-12-27-13-11-23/h4-8H,1,9-15H2,2-3H3,(H2,20,21,22).
What are the key properties of 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine has a molecular weight of 375.47 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111315834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).