1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C24H38N4O2 — CID 111317976

IUPAC1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(/NCC1(c2ccc3c(c2)OCCO3)CCCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H38N4O2/c1-18(2)28-12-8-20(9-13-28)27-23(25-3)26-17-24(10-4-5-11-24)19-6-7-21-22(16-19)30-15-14-29-21/h6-7,16,18,20H,4-5,8-15,17H2,1-3H3,(H2,25,26,27)
InChIKeyVJUZEBXIWQMGJI-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.31
Rot. Bonds5

About 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111317976) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111317976
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(/NCC1(c2ccc3c(c2)OCCO3)CCCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H38N4O2/c1-18(2)28-12-8-20(9-13-28)27-23(25-3)26-17-24(10-4-5-11-24)19-6-7-21-22(16-19)30-15-14-29-21/h6-7,16,18,20H,4-5,8-15,17H2,1-3H3,(H2,25,26,27)
InChIKeyVJUZEBXIWQMGJI-UHFFFAOYSA-N
XLogP3.31
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318989
1-[[1-(4-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319402
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317533
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111830397
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119148996
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910555
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317686
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
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727427
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111317976) is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(/NCC1(c2ccc3c(c2)OCCO3)CCCC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is VJUZEBXIWQMGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-18(2)28-12-8-20(9-13-28)27-23(25-3)26-17-24(10-4-5-11-24)19-6-7-21-22(16-19)30-15-14-29-21/h6-7,16,18,20H,4-5,8-15,17H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 414.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111317976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).