1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C23H28N4O2 — CID 111910555

IUPAC1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCC1(c2ccc3c(c2)OCO3)CC1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H28N4O2/c1-24-22(26-18-9-12-27(14-18)19-5-3-2-4-6-19)25-15-23(10-11-23)17-7-8-20-21(13-17)29-16-28-20/h2-8,13,18H,9-12,14-16H2,1H3,(H2,24,25,26)
InChIKeyZQZAHKHHCBVXJL-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.89
Rot. Bonds5

About 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910555) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910555
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCC1(c2ccc3c(c2)OCO3)CC1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H28N4O2/c1-24-22(26-18-9-12-27(14-18)19-5-3-2-4-6-19)25-15-23(10-11-23)17-7-8-20-21(13-17)29-16-28-20/h2-8,13,18H,9-12,14-16H2,1H3,(H2,24,25,26)
InChIKeyZQZAHKHHCBVXJL-UHFFFAOYSA-N
XLogP2.89
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.89
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'}

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Related Compounds

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909638
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)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111920581
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111992733
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184717
N,N-dimethyl-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 119149781
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217190
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111924781

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910555) is 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCC1(c2ccc3c(c2)OCO3)CC1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is ZQZAHKHHCBVXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-24-22(26-18-9-12-27(14-18)19-5-3-2-4-6-19)25-15-23(10-11-23)17-7-8-20-21(13-17)29-16-28-20/h2-8,13,18H,9-12,14-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 392.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).