1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine

C21H37N5 — CID 111764529

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCC(C)(C)NC(C)c1ccccc1
InChIInChI=1S/C21H37N5/c1-6-26-14-10-13-19(26)15-23-20(22-5)24-16-21(3,4)25-17(2)18-11-8-7-9-12-18/h7-9,11-12,17,19,25H,6,10,13-16H2,1-5H3,(H2,22,23,24)
InChIKeyORURZUDLIZTDLV-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.77
Rot. Bonds8

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine (PubChem CID 111764529) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
PubChem CID111764529
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCC(C)(C)NC(C)c1ccccc1
InChIInChI=1S/C21H37N5/c1-6-26-14-10-13-19(26)15-23-20(22-5)24-16-21(3,4)25-17(2)18-11-8-7-9-12-18/h7-9,11-12,17,19,25H,6,10,13-16H2,1-5H3,(H2,22,23,24)
InChIKeyORURZUDLIZTDLV-UHFFFAOYSA-N
XLogP2.77
TPSA51.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.77
H-Bond Donors ≤ 53
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-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260529
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260528
1-cyclopropyl-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111111884
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111262449
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262448
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111783505
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111261853
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
CID 109408601
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-phenylpropanamide
CID 70678323
(2R)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-phenylpropanamide
CID 98789122

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine (CID 111764529) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine is CCN1CCCC1CN/C(=N\C)NCC(C)(C)NC(C)c1ccccc1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The InChIKey is ORURZUDLIZTDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-6-26-14-10-13-19(26)15-23-20(22-5)24-16-21(3,4)25-17(2)18-11-8-7-9-12-18/h7-9,11-12,17,19,25H,6,10,13-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine has a molecular weight of 359.56 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine is sourced from PubChem (CID 111764529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).