1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine

C19H31N5O2 — CID 111248787

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C19H31N5O2/c1-6-11-20-19(21-12-13-23(15(2)3)16(4)5)22-14-17-7-9-18(10-8-17)24(25)26/h6-10,15-16H,1,11-14H2,2-5H3,(H2,20,21,22)
InChIKeySEUMGTDCOSULSZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.93
Rot. Bonds10

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine (PubChem CID 111248787) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
PubChem CID111248787
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCN(C(C)C)C(C)C
InChIInChI=1S/C19H31N5O2/c1-6-11-20-19(21-12-13-23(15(2)3)16(4)5)22-14-17-7-9-18(10-8-17)24(25)26/h6-10,15-16H,1,11-14H2,2-5H3,(H2,20,21,22)
InChIKeySEUMGTDCOSULSZ-UHFFFAOYSA-N
XLogP2.93
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.93
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': '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-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348980
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
CID 110981695
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111202940
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111202939

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine (CID 111248787) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
The InChIKey is SEUMGTDCOSULSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-6-11-20-19(21-12-13-23(15(2)3)16(4)5)22-14-17-7-9-18(10-8-17)24(25)26/h6-10,15-16H,1,11-14H2,2-5H3,(H2,20,21,22).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine has a molecular weight of 361.49 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111248787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).