2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C21H37N5O — CID 111037534

IUPAC2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/CC(c1cccc(OC)c1)N(CC)CC
InChIInChI=1S/C21H37N5O/c1-5-25(6-2)20(17-10-8-12-19(14-17)27-4)16-24-21(22)23-15-18-11-9-13-26(18)7-3/h8,10,12,14,18,20H,5-7,9,11,13,15-16H2,1-4H3,(H3,22,23,24)
InChIKeyPFZNLMVXEBXBBZ-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.47
Rot. Bonds10

About 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111037534) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111037534
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/CC(c1cccc(OC)c1)N(CC)CC
InChIInChI=1S/C21H37N5O/c1-5-25(6-2)20(17-10-8-12-19(14-17)27-4)16-24-21(22)23-15-18-11-9-13-26(18)7-3/h8,10,12,14,18,20H,5-7,9,11,13,15-16H2,1-4H3,(H3,22,23,24)
InChIKeyPFZNLMVXEBXBBZ-UHFFFAOYSA-N
XLogP2.47
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine;hydroiodide
CID 111037503
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043621
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764517
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111037506
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-cyclopropyl-2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 110029656
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111037548
1-cyclopropyl-2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 110029655
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]morpholine-4-carboximidamide
CID 111037502
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111037535
1-(cyclobutylmethyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803150
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111816964

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111037534) is 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/CC(c1cccc(OC)c1)N(CC)CC.
What is the InChIKey of 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is PFZNLMVXEBXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-5-25(6-2)20(17-10-8-12-19(14-17)27-4)16-24-21(22)23-15-18-11-9-13-26(18)7-3/h8,10,12,14,18,20H,5-7,9,11,13,15-16H2,1-4H3,(H3,22,23,24).
What are the key properties of 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 375.56 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111037534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).