3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine

C12H29N5O — CID 102999138

IUPAC3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine
SMILESCCN(CCCN(C)C)/C(=N\CCCOC)NN
InChIInChI=1S/C12H29N5O/c1-5-17(10-7-9-16(2)3)12(15-13)14-8-6-11-18-4/h5-11,13H2,1-4H3,(H,14,15)
InChIKeyOPSCCVZIGOMKTL-UHFFFAOYSA-N
MW259.40 g/mol
LogP0.12
Rot. Bonds9

About 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine

3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine (PubChem CID 102999138) has the molecular formula C12H29N5O and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine
PubChem CID102999138
Molecular FormulaC12H29N5O
Molecular Weight259.40 g/mol
Exact Mass259.24
IUPAC Name3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine
SMILESCCN(CCCN(C)C)/C(=N\CCCOC)NN
InChIInChI=1S/C12H29N5O/c1-5-17(10-7-9-16(2)3)12(15-13)14-8-6-11-18-4/h5-11,13H2,1-4H3,(H,14,15)
InChIKeyOPSCCVZIGOMKTL-UHFFFAOYSA-N
XLogP0.12
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
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-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884160
3-Amino-2-(3-methoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884427
3-Amino-2-(3-ethoxypropyl)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884433
3-Amino-1-ethyl-2-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884436
3-Amino-2-(3-ethoxypropyl)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884476
3-Amino-2-(3-methoxypropyl)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884480
3-Amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
CID 104887041
3-Amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine
CID 104888979
3-Amino-2-(2-methoxyethyl)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 113530263
3-Amino-2-(3-ethoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
CID 113531068
1-Amino-3-(diaminomethylidene)-1-(3-methoxypropyl)guanidine;ethane
CID 144561894
3-Amino-1-[3-(dimethylamino)propyl]-1,2-diethylguanidine
CID 102999136

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine?
The IUPAC name of 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine (CID 102999138) is 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine is CCN(CCCN(C)C)/C(=N\CCCOC)NN.
What is the InChIKey of 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine?
The InChIKey is OPSCCVZIGOMKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N5O/c1-5-17(10-7-9-16(2)3)12(15-13)14-8-6-11-18-4/h5-11,13H2,1-4H3,(H,14,15).
What are the key properties of 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine?
3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine has a molecular weight of 259.40 g/mol, XLogP of 0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 102999138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).