1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine

C19H25N3O2 — CID 119148996

IUPAC1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C19H25N3O2/c1-3-10-21-18(20-2)22-14-19(8-4-5-9-19)15-6-7-16-17(13-15)24-12-11-23-16/h1,6-7,13H,4-5,8-12,14H2,2H3,(H2,20,21,22)
InChIKeyXVNVHDWPGKWAFZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.07
Rot. Bonds4

About 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine (PubChem CID 119148996) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine
PubChem CID119148996
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C19H25N3O2/c1-3-10-21-18(20-2)22-14-19(8-4-5-9-19)15-6-7-16-17(13-15)24-12-11-23-16/h1,6-7,13H,4-5,8-12,14H2,2H3,(H2,20,21,22)
InChIKeyXVNVHDWPGKWAFZ-UHFFFAOYSA-N
XLogP2.07
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111852398
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976188
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317976
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150987
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416699
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570448
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]oxane-4-carboxamide
CID 51283146
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232551

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine (CID 119148996) is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is XVNVHDWPGKWAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-10-21-18(20-2)22-14-19(8-4-5-9-19)15-6-7-16-17(13-15)24-12-11-23-16/h1,6-7,13H,4-5,8-12,14H2,2H3,(H2,20,21,22).
What are the key properties of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine?
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 327.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 119148996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).