1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine

C18H29ClN4O — CID 111883087

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1Cl)NCCN(CCOC)C1CC1
InChIInChI=1S/C18H29ClN4O/c1-20-18(21-10-9-15-5-3-4-6-17(15)19)22-11-12-23(13-14-24-2)16-7-8-16/h3-6,16H,7-14H2,1-2H3,(H2,20,21,22)
InChIKeyABLZJIFAHQYDNM-UHFFFAOYSA-N
MW352.91 g/mol
LogP2.16
Rot. Bonds10

About 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine

1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine (PubChem CID 111883087) has the molecular formula C18H29ClN4O and a molecular weight of 352.91 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
PubChem CID111883087
Molecular FormulaC18H29ClN4O
Molecular Weight352.91 g/mol
Exact Mass352.20
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1Cl)NCCN(CCOC)C1CC1
InChIInChI=1S/C18H29ClN4O/c1-20-18(21-10-9-15-5-3-4-6-17(15)19)22-11-12-23(13-14-24-2)16-7-8-16/h3-6,16H,7-14H2,1-2H3,(H2,20,21,22)
InChIKeyABLZJIFAHQYDNM-UHFFFAOYSA-N
XLogP2.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111196783
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848387
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111380469
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613213
1-butyl-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111149772
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394243
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588606
3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633096
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111270616
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982416
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899058
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941146

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine (CID 111883087) is 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine is C/N=C(/NCCc1ccccc1Cl)NCCN(CCOC)C1CC1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine?
The InChIKey is ABLZJIFAHQYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O/c1-20-18(21-10-9-15-5-3-4-6-17(15)19)22-11-12-23(13-14-24-2)16-7-8-16/h3-6,16H,7-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine?
1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine has a molecular weight of 352.91 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111883087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).