2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

C18H30N4O — CID 111908949

IUPAC2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCOCC(C)C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C18H30N4O/c1-15(2)14-23-12-10-20-18(19-3)21-16-9-11-22(13-16)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyKYRMOXRGXWEOTQ-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.10
Rot. Bonds7

About 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111908949) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111908949
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCOCC(C)C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C18H30N4O/c1-15(2)14-23-12-10-20-18(19-3)21-16-9-11-22(13-16)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyKYRMOXRGXWEOTQ-UHFFFAOYSA-N
XLogP2.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111923999
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911074
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911054
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 111910035
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-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909417

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111908949) is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCOCC(C)C)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is KYRMOXRGXWEOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-15(2)14-23-12-10-20-18(19-3)21-16-9-11-22(13-16)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 318.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111908949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).