1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

C16H34N4O — CID 111710853

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESCCN1CCC(CN/C(=N/C)NCC(OC)C(C)(C)C)C1
InChIInChI=1S/C16H34N4O/c1-7-20-9-8-13(12-20)10-18-15(17-5)19-11-14(21-6)16(2,3)4/h13-14H,7-12H2,1-6H3,(H2,17,18,19)
InChIKeySWDHFVTVQJGCBN-UHFFFAOYSA-N
MW298.48 g/mol
LogP1.55
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (PubChem CID 111710853) has the molecular formula C16H34N4O and a molecular weight of 298.48 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
PubChem CID111710853
Molecular FormulaC16H34N4O
Molecular Weight298.48 g/mol
Exact Mass298.27
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESCCN1CCC(CN/C(=N/C)NCC(OC)C(C)(C)C)C1
InChIInChI=1S/C16H34N4O/c1-7-20-9-8-13(12-20)10-18-15(17-5)19-11-14(21-6)16(2,3)4/h13-14H,7-12H2,1-6H3,(H2,17,18,19)
InChIKeySWDHFVTVQJGCBN-UHFFFAOYSA-N
XLogP1.55
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 51.55
H-Bond Donors ≤ 52
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-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111709581
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607636
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941569
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709571
1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111891276
tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885821
1-[2-(4-chlorophenoxy)propyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111680585
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-cyclopentyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110991728
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (CID 111710853) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is CCN1CCC(CN/C(=N/C)NCC(OC)C(C)(C)C)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The InChIKey is SWDHFVTVQJGCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-7-20-9-8-13(12-20)10-18-15(17-5)19-11-14(21-6)16(2,3)4/h13-14H,7-12H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine has a molecular weight of 298.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111710853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).