2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine

C17H28N4 — CID 111910773

IUPAC2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCC(C)C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C17H28N4/c1-14(2)9-11-19-17(18-3)20-15-10-12-21(13-15)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H2,18,19,20)
InChIKeyKXRUVQSYYPKZFO-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.48
Rot. Bonds5

About 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine

2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910773) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910773
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCC(C)C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C17H28N4/c1-14(2)9-11-19-17(18-3)20-15-10-12-21(13-15)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H2,18,19,20)
InChIKeyKXRUVQSYYPKZFO-UHFFFAOYSA-N
XLogP2.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111908949
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910478
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909979
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111910283
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911067

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910773) is 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCC(C)C)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is KXRUVQSYYPKZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-14(2)9-11-19-17(18-3)20-15-10-12-21(13-15)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).