2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine

C24H41N5O2 — CID 109387597

IUPAC2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
SMILESCCN/C(=N\CCN(C(C)C)C1CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C24H41N5O2/c1-6-25-24(26-11-14-29(18(2)3)20-7-8-20)27-19-9-12-28(13-10-19)21-15-22(30-4)17-23(16-21)31-5/h15-20H,6-14H2,1-5H3,(H2,25,26,27)
InChIKeyAGFQXZBKZLHERI-UHFFFAOYSA-N
MW431.63 g/mol
LogP3.10
Rot. Bonds10

About 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine

2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine (PubChem CID 109387597) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
PubChem CID109387597
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC Name2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
SMILESCCN/C(=N\CCN(C(C)C)C1CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C24H41N5O2/c1-6-25-24(26-11-14-29(18(2)3)20-7-8-20)27-19-9-12-28(13-10-19)21-15-22(30-4)17-23(16-21)31-5/h15-20H,6-14H2,1-5H3,(H2,25,26,27)
InChIKeyAGFQXZBKZLHERI-UHFFFAOYSA-N
XLogP3.10
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 109387438
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109388720
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109387274
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 109388089
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109387122
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-pyridin-3-ylethyl)guanidine
CID 109387281
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine?
The IUPAC name of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine (CID 109387597) is 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine.
What is the SMILES notation for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine?
The canonical SMILES for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine is CCN/C(=N\CCN(C(C)C)C1CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine?
The InChIKey is AGFQXZBKZLHERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-6-25-24(26-11-14-29(18(2)3)20-7-8-20)27-19-9-12-28(13-10-19)21-15-22(30-4)17-23(16-21)31-5/h15-20H,6-14H2,1-5H3,(H2,25,26,27).
What are the key properties of 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine?
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine has a molecular weight of 431.63 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine is sourced from PubChem (CID 109387597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).