1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine

C18H29N5O3 — CID 111492020

IUPAC1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1
InChIInChI=1S/C18H29N5O3/c1-3-15(2)21-18(19-8-9-22-10-12-26-13-11-22)20-14-16-4-6-17(7-5-16)23(24)25/h4-7,15H,3,8-14H2,1-2H3,(H2,19,20,21)
InChIKeyRJVPIFUJLUPYCS-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.76
Rot. Bonds8

About 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine

1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111492020) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111492020
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1
InChIInChI=1S/C18H29N5O3/c1-3-15(2)21-18(19-8-9-22-10-12-26-13-11-22)20-14-16-4-6-17(7-5-16)23(24)25/h4-7,15H,3,8-14H2,1-2H3,(H2,19,20,21)
InChIKeyRJVPIFUJLUPYCS-UHFFFAOYSA-N
XLogP1.76
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.76
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-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111187725
2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136921075
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111768975
1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111540615
1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769704
2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 136924122
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111255370
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111359593
1-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005779

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111492020) is 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine is CCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1.
What is the InChIKey of 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is RJVPIFUJLUPYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-3-15(2)21-18(19-8-9-22-10-12-26-13-11-22)20-14-16-4-6-17(7-5-16)23(24)25/h4-7,15H,3,8-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 363.46 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111492020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).