2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C22H39N5O — CID 111318236

IUPAC2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H39N5O/c1-7-23-22(25-19-11-13-27(14-12-19)17(2)3)24-16-21(26(4)5)18-9-8-10-20(15-18)28-6/h8-10,15,17,19,21H,7,11-14,16H2,1-6H3,(H2,23,24,25)
InChIKeyRPLWMEAGFBZWBC-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.73
Rot. Bonds8

About 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111318236) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111318236
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H39N5O/c1-7-23-22(25-19-11-13-27(14-12-19)17(2)3)24-16-21(26(4)5)18-9-8-10-20(15-18)28-6/h8-10,15,17,19,21H,7,11-14,16H2,1-6H3,(H2,23,24,25)
InChIKeyRPLWMEAGFBZWBC-UHFFFAOYSA-N
XLogP2.73
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.73
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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316960
1-cyclopentyl-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110991683
1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine
CID 95573127
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318619
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774895
1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111759520
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990570
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110986692
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111319344
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996632

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111318236) is 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is RPLWMEAGFBZWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-7-23-22(25-19-11-13-27(14-12-19)17(2)3)24-16-21(26(4)5)18-9-8-10-20(15-18)28-6/h8-10,15,17,19,21H,7,11-14,16H2,1-6H3,(H2,23,24,25).
What are the key properties of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 389.59 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111318236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).