2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine

C21H31N3O3 — CID 136922324

IUPAC2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\CCCOCC1CCCO1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-4-12-22-21(23-13-6-14-25-16-20-7-5-15-26-20)24-18-8-10-19(11-9-18)27-17(2)3/h1,8-11,17,20H,5-7,12-16H2,2-3H3,(H2,22,23,24)
InChIKeyAWOJYBVKBPGLMM-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.05
Rot. Bonds10

About 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine

2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine (PubChem CID 136922324) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine
PubChem CID136922324
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\CCCOCC1CCCO1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-4-12-22-21(23-13-6-14-25-16-20-7-5-15-26-20)24-18-8-10-19(11-9-18)27-17(2)3/h1,8-11,17,20H,5-7,12-16H2,2-3H3,(H2,22,23,24)
InChIKeyAWOJYBVKBPGLMM-UHFFFAOYSA-N
XLogP3.05
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872501
3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111872476
N,N-dimethyl-3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanamide
CID 111872553
N-cyclopropyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111872718
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872560
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylbutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111494794
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine
CID 136922318
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922317
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine?
The IUPAC name of 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine (CID 136922324) is 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine is C#CCN/C(=N\CCCOCC1CCCO1)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine?
The InChIKey is AWOJYBVKBPGLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-12-22-21(23-13-6-14-25-16-20-7-5-15-26-20)24-18-8-10-19(11-9-18)27-17(2)3/h1,8-11,17,20H,5-7,12-16H2,2-3H3,(H2,22,23,24).
What are the key properties of 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine?
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine has a molecular weight of 373.50 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine is sourced from PubChem (CID 136922324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).