1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine

C16H29N5O — CID 111393055

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1ccnc1)NCCCOCC1CC1
InChIInChI=1S/C16H29N5O/c1-2-18-16(19-7-3-10-21-11-9-17-14-21)20-8-4-12-22-13-15-5-6-15/h9,11,14-15H,2-8,10,12-13H2,1H3,(H2,18,19,20)
InChIKeyRXHXFKQLOMQDFU-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.64
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine (PubChem CID 111393055) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
PubChem CID111393055
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1ccnc1)NCCCOCC1CC1
InChIInChI=1S/C16H29N5O/c1-2-18-16(19-7-3-10-21-11-9-17-14-21)20-8-4-12-22-13-15-5-6-15/h9,11,14-15H,2-8,10,12-13H2,1H3,(H2,18,19,20)
InChIKeyRXHXFKQLOMQDFU-UHFFFAOYSA-N
XLogP1.64
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642619
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644848
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401338
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644847
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111776393
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975814
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652093
1-ethyl-2-hexyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111160602
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111392231
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111197354
2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
CID 111392852

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine (CID 111393055) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine is CCN/C(=N\CCCn1ccnc1)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine?
The InChIKey is RXHXFKQLOMQDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-2-18-16(19-7-3-10-21-11-9-17-14-21)20-8-4-12-22-13-15-5-6-15/h9,11,14-15H,2-8,10,12-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine has a molecular weight of 307.44 g/mol, XLogP of 1.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111393055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).