3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine

C13H28N4O — CID 104885483

IUPAC3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine
SMILESCCOCCC/N=C(\NN)N(CC1CC1)C(C)C
InChIInChI=1S/C13H28N4O/c1-4-18-9-5-8-15-13(16-14)17(11(2)3)10-12-6-7-12/h11-12H,4-10,14H2,1-3H3,(H,15,16)
InChIKeyCAXKSLFKFDWWML-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.35
Rot. Bonds8

About 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine

3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine (PubChem CID 104885483) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine
PubChem CID104885483
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine
SMILESCCOCCC/N=C(\NN)N(CC1CC1)C(C)C
InChIInChI=1S/C13H28N4O/c1-4-18-9-5-8-15-13(16-14)17(11(2)3)10-12-6-7-12/h11-12H,4-10,14H2,1-3H3,(H,15,16)
InChIKeyCAXKSLFKFDWWML-UHFFFAOYSA-N
XLogP1.35
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine
CID 104884628
3-amino-2-(3-ethoxypropyl)-1-(2-methoxyethyl)-1-(1-methoxypropan-2-yl)guanidine
CID 104885181
3-amino-2-(3-ethoxypropyl)-1,1-dipropylguanidine
CID 104883379
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 104886040
3-amino-2-(3-ethoxypropyl)-1-methyl-1-propylguanidine
CID 104883516
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1-methylpiperidin-4-yl)guanidine
CID 104883188
3-amino-2-cyclohexyl-1-(cyclopropylmethyl)-1-propan-2-ylguanidine
CID 104885486
3-amino-2-butyl-1-cyclopropyl-1-(cyclopropylmethyl)guanidine
CID 104886998
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
CID 104885234
2-[[N-amino-N'-(3-ethoxypropyl)carbamimidoyl]amino]-N-cyclopropylpropanamide
CID 104888226
3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine
CID 104885541

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine?
The IUPAC name of 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine (CID 104885483) is 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine?
The canonical SMILES for 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine is CCOCCC/N=C(\NN)N(CC1CC1)C(C)C.
What is the InChIKey of 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine?
The InChIKey is CAXKSLFKFDWWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-4-18-9-5-8-15-13(16-14)17(11(2)3)10-12-6-7-12/h11-12H,4-10,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine?
3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine has a molecular weight of 256.39 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 104885483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).