2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine

C21H29ClN4O2 — CID 111574725

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C21H29ClN4O2/c1-4-23-21(26-15-17-9-11-20(22)25-14-17)24-12-6-7-16-8-10-18(27-3)19(13-16)28-5-2/h8-11,13-14H,4-7,12,15H2,1-3H3,(H2,23,24,26)
InChIKeyCIQNPLFNIVAOFC-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.83
Rot. Bonds10

About 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine

2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine (PubChem CID 111574725) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
PubChem CID111574725
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C21H29ClN4O2/c1-4-23-21(26-15-17-9-11-20(22)25-14-17)24-12-6-7-16-8-10-18(27-3)19(13-16)28-5-2/h8-11,13-14H,4-7,12,15H2,1-3H3,(H2,23,24,26)
InChIKeyCIQNPLFNIVAOFC-UHFFFAOYSA-N
XLogP3.83
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111574256
4-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111574395
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574255
2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574457
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111574727
2-(cyclopropylmethyl)-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574071
N-[3-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111574723
2-[(3-cyanophenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574456
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine (CID 111574725) is 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cl)nc1)NCCCc1ccc(OC)c(OCC)c1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
The InChIKey is CIQNPLFNIVAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-4-23-21(26-15-17-9-11-20(22)25-14-17)24-12-6-7-16-8-10-18(27-3)19(13-16)28-5-2/h8-11,13-14H,4-7,12,15H2,1-3H3,(H2,23,24,26).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine?
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine has a molecular weight of 404.94 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111574725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).