1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine

C16H27N3O — CID 111237435

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NC(C)COC
InChIInChI=1S/C16H27N3O/c1-4-17-16(19-14(2)13-20-3)18-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyJFJJIDHOLPACQD-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.21
Rot. Bonds8

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine

1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine (PubChem CID 111237435) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
PubChem CID111237435
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NC(C)COC
InChIInChI=1S/C16H27N3O/c1-4-17-16(19-14(2)13-20-3)18-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyJFJJIDHOLPACQD-UHFFFAOYSA-N
XLogP2.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236951
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111234572
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236226
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111829239
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111794399
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine (CID 111237435) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine is CCN/C(=N\CCCc1ccccc1)NC(C)COC.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine?
The InChIKey is JFJJIDHOLPACQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-17-16(19-14(2)13-20-3)18-12-8-11-15-9-6-5-7-10-15/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine?
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111237435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).