1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine

C22H37N5O3 — CID 111537496

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN(CC)CCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC1CCCO1
InChIInChI=1S/C22H37N5O3/c1-4-26(5-2)14-6-8-18(3)25-22(24-17-21-9-7-15-30-21)23-16-19-10-12-20(13-11-19)27(28)29/h10-13,18,21H,4-9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyGBGFNXFZHLMIDR-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.32
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine

1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111537496) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111537496
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN(CC)CCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC1CCCO1
InChIInChI=1S/C22H37N5O3/c1-4-26(5-2)14-6-8-18(3)25-22(24-17-21-9-7-15-30-21)23-16-19-10-12-20(13-11-19)27(28)29/h10-13,18,21H,4-9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyGBGFNXFZHLMIDR-UHFFFAOYSA-N
XLogP3.32
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.32
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-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111761227
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885716
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
2-[[[5-(diethylamino)pentan-2-ylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537510
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111537493
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111657033
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111766473
1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540062
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111194919

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111537496) is 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine is CCN(CC)CCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC1CCCO1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is GBGFNXFZHLMIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-4-26(5-2)14-6-8-18(3)25-22(24-17-21-9-7-15-30-21)23-16-19-10-12-20(13-11-19)27(28)29/h10-13,18,21H,4-9,14-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 419.57 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111537496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).