1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine

C17H27N3O2 — CID 124888594

IUPAC1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine
SMILESCc1ccc(CN=C(N(C)C)N(C)C)c(O[C@H]2CCOC2)c1
InChIInChI=1S/C17H27N3O2/c1-13-6-7-14(11-18-17(19(2)3)20(4)5)16(10-13)22-15-8-9-21-12-15/h6-7,10,15H,8-9,11-12H2,1-5H3/t15-/m0/s1
InChIKeyKZFHVKDSURMJHI-HNNXBMFYSA-N
MW305.42 g/mol
LogP2.14
Rot. Bonds4

About 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine

1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine (PubChem CID 124888594) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine
PubChem CID124888594
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine
SMILESCc1ccc(CN=C(N(C)C)N(C)C)c(O[C@H]2CCOC2)c1
InChIInChI=1S/C17H27N3O2/c1-13-6-7-14(11-18-17(19(2)3)20(4)5)16(10-13)22-15-8-9-21-12-15/h6-7,10,15H,8-9,11-12H2,1-5H3/t15-/m0/s1
InChIKeyKZFHVKDSURMJHI-HNNXBMFYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine (CID 124888594) is 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine is Cc1ccc(CN=C(N(C)C)N(C)C)c(O[C@H]2CCOC2)c1.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine?
The InChIKey is KZFHVKDSURMJHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-6-7-14(11-18-17(19(2)3)20(4)5)16(10-13)22-15-8-9-21-12-15/h6-7,10,15H,8-9,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine?
1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine has a molecular weight of 305.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]guanidine is sourced from PubChem (CID 124888594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).