1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H36IN3O3 — CID 111297786

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCCOCC2CC2)cc1OCC.I
InChIInChI=1S/C21H35N3O3.HI/c1-5-26-19-11-10-18(14-20(19)27-6-2)16(3)24-21(22-4)23-12-7-13-25-15-17-8-9-17;/h10-11,14,16-17H,5-9,12-13,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyGERVMPGZCLDUFW-UHFFFAOYSA-N
MW505.44 g/mol
LogP4.14
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111297786) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111297786
Molecular FormulaC21H36IN3O3
Molecular Weight505.44 g/mol
Exact Mass505.18
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCCOCC2CC2)cc1OCC.I
InChIInChI=1S/C21H35N3O3.HI/c1-5-26-19-11-10-18(14-20(19)27-6-2)16(3)24-21(22-4)23-12-7-13-25-15-17-8-9-17;/h10-11,14,16-17H,5-9,12-13,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyGERVMPGZCLDUFW-UHFFFAOYSA-N
XLogP4.14
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111297707
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111298094
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545832
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111298283
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111297603
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111298238
1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298307
N-[3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111297740
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111297786) is 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCCCOCC2CC2)cc1OCC.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is GERVMPGZCLDUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-5-26-19-11-10-18(14-20(19)27-6-2)16(3)24-21(22-4)23-12-7-13-25-15-17-8-9-17;/h10-11,14,16-17H,5-9,12-13,15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111297786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).