3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C13H29N5O — CID 104886040

IUPAC3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCOCCC/N=C(\NN)N(C)CC1CCN(C)C1
InChIInChI=1S/C13H29N5O/c1-4-19-9-5-7-15-13(16-14)18(3)11-12-6-8-17(2)10-12/h12H,4-11,14H2,1-3H3,(H,15,16)
InChIKeyVDHXTDMTIWLHBM-UHFFFAOYSA-N
MW271.41 g/mol
LogP0.12
Rot. Bonds7

About 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine

3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 104886040) has the molecular formula C13H29N5O and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID104886040
Molecular FormulaC13H29N5O
Molecular Weight271.41 g/mol
Exact Mass271.24
IUPAC Name3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCOCCC/N=C(\NN)N(C)CC1CCN(C)C1
InChIInChI=1S/C13H29N5O/c1-4-19-9-5-7-15-13(16-14)18(3)11-12-6-8-17(2)10-12/h12H,4-11,14H2,1-3H3,(H,15,16)
InChIKeyVDHXTDMTIWLHBM-UHFFFAOYSA-N
XLogP0.12
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1-methylpiperidin-4-yl)guanidine
CID 104883188
3-amino-2-(3-ethoxypropyl)-1-methyl-1-propylguanidine
CID 104883516
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine
CID 104884628
3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 104886039
3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
CID 104885234
1-amino-3-(1,3-dimethylpiperidin-4-yl)-2-(3-ethoxypropyl)guanidine
CID 104931190
3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine
CID 104885541
3-amino-2-(3-ethoxypropyl)-1,1-dipropylguanidine
CID 104883379
3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine
CID 104885483
3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine
CID 104886221
N-amino-N'-(3-ethoxypropyl)-3-propylpyrrolidine-1-carboximidamide
CID 104888291

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 104886040) is 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine is CCOCCC/N=C(\NN)N(C)CC1CCN(C)C1.
What is the InChIKey of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is VDHXTDMTIWLHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5O/c1-4-19-9-5-7-15-13(16-14)18(3)11-12-6-8-17(2)10-12/h12H,4-11,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 271.41 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 104886040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).