2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine

C21H35N3O2 — CID 111978846

IUPAC2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC(C)COC1CCOC1
InChIInChI=1S/C21H35N3O2/c1-6-22-20(24-16(2)14-26-19-11-12-25-15-19)23-13-17-7-9-18(10-8-17)21(3,4)5/h7-10,16,19H,6,11-15H2,1-5H3,(H2,22,23,24)
InChIKeyUGPQPCFLVSAOKR-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.23
Rot. Bonds7

About 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine

2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine (PubChem CID 111978846) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine
PubChem CID111978846
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC(C)COC1CCOC1
InChIInChI=1S/C21H35N3O2/c1-6-22-20(24-16(2)14-26-19-11-12-25-15-19)23-13-17-7-9-18(10-8-17)21(3,4)5/h7-10,16,19H,6,11-15H2,1-5H3,(H2,22,23,24)
InChIKeyUGPQPCFLVSAOKR-UHFFFAOYSA-N
XLogP3.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 110058293
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898
1-[(4-bromophenyl)methyl]-2-methyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 111978839
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid
CID 125132997
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111759788
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
2-[[butylamino-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110044697
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
2-methyl-1-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 111978849
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine (CID 111978846) is 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine is CCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC(C)COC1CCOC1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine?
The InChIKey is UGPQPCFLVSAOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-6-22-20(24-16(2)14-26-19-11-12-25-15-19)23-13-17-7-9-18(10-8-17)21(3,4)5/h7-10,16,19H,6,11-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine?
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine has a molecular weight of 361.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine is sourced from PubChem (CID 111978846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).