1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C19H34IN5O2 — CID 110999102

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC(C)CCCN(CC)CC.I
InChIInChI=1S/C19H33N5O2.HI/c1-5-20-19(22-16(4)11-10-14-23(6-2)7-3)21-15-17-12-8-9-13-18(17)24(25)26;/h8-9,12-13,16H,5-7,10-11,14-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyOCCJHODNQNQGRF-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.78
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 110999102) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID110999102
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC(C)CCCN(CC)CC.I
InChIInChI=1S/C19H33N5O2.HI/c1-5-20-19(22-16(4)11-10-14-23(6-2)7-3)21-15-17-12-8-9-13-18(17)24(25)26;/h8-9,12-13,16H,5-7,10-11,14-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyOCCJHODNQNQGRF-UHFFFAOYSA-N
XLogP3.78
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.78
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': 'iodine', '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-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949193
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110999885
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246976
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111779770
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(quinolin-4-ylmethyl)guanidine
CID 111968201
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
CID 110997770
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 110998394
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 110997823

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 110999102) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is OCCJHODNQNQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.HI/c1-5-20-19(22-16(4)11-10-14-23(6-2)7-3)21-15-17-12-8-9-13-18(17)24(25)26;/h8-9,12-13,16H,5-7,10-11,14-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110999102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).