1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

C14H24IN5O3 — CID 111236106

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NC(C)COC.I
InChIInChI=1S/C14H23N5O3.HI/c1-11(10-22-3)18-14(15-2)17-9-8-16-12-6-4-5-7-13(12)19(20)21;/h4-7,11,16H,8-10H2,1-3H3,(H2,15,17,18);1H
InChIKeyOKCCNJMRCMQWBD-UHFFFAOYSA-N
MW437.28 g/mol
LogP1.82
Rot. Bonds8

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111236106) has the molecular formula C14H24IN5O3 and a molecular weight of 437.28 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111236106
Molecular FormulaC14H24IN5O3
Molecular Weight437.28 g/mol
Exact Mass437.09
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NC(C)COC.I
InChIInChI=1S/C14H23N5O3.HI/c1-11(10-22-3)18-14(15-2)17-9-8-16-12-6-4-5-7-13(12)19(20)21;/h4-7,11,16H,8-10H2,1-3H3,(H2,15,17,18);1H
InChIKeyOKCCNJMRCMQWBD-UHFFFAOYSA-N
XLogP1.82
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111850652
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111716890
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111181463
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110934315
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111763894
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258713
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407862
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234587

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111236106) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ccccc1[N+](=O)[O-])NC(C)COC.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is OKCCNJMRCMQWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3.HI/c1-11(10-22-3)18-14(15-2)17-9-8-16-12-6-4-5-7-13(12)19(20)21;/h4-7,11,16H,8-10H2,1-3H3,(H2,15,17,18);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 437.28 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111236106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).