1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine

C24H30N4O2 — CID 67752081

IUPAC1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)N(c1cc(CC(C)N2CCCC2)ccc1OC)c1occ2ccccc12
InChIInChI=1S/C24H30N4O2/c1-17(27-12-6-7-13-27)14-18-10-11-22(29-3)21(15-18)28(24(25)26-2)23-20-9-5-4-8-19(20)16-30-23/h4-5,8-11,15-17H,6-7,12-14H2,1-3H3,(H2,25,26)
InChIKeyNDWDPLSVBHJVBT-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.55
Rot. Bonds6

About 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine

1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine (PubChem CID 67752081) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine
PubChem CID67752081
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)N(c1cc(CC(C)N2CCCC2)ccc1OC)c1occ2ccccc12
InChIInChI=1S/C24H30N4O2/c1-17(27-12-6-7-13-27)14-18-10-11-22(29-3)21(15-18)28(24(25)26-2)23-20-9-5-4-8-19(20)16-30-23/h4-5,8-11,15-17H,6-7,12-14H2,1-3H3,(H2,25,26)
InChIKeyNDWDPLSVBHJVBT-UHFFFAOYSA-N
XLogP4.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
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-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine
CID 67751730
bis(1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine);hydrate
CID 67751731
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(4-morpholin-4-ylbutyl)phenyl]-2-methylguanidine;hydrate
CID 67751623
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine
CID 67751677
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate
CID 67751709
1-(2-benzofuran-1-yl)-1-[5-(4-cyclohexylphenyl)-2-methoxyphenyl]-2-methylguanidine
CID 67753546
4-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]thiomorpholine
CID 30982621
N-(2,5-dimethoxyphenyl)-N-methyl-2-benzofuran-1-amine
CID 67752154
ethyl 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidine-4-carboxylate
CID 23960975
1-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4-ethylpiperazine
CID 30982426
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
2-methoxy-5-(2-piperazin-1-ylpropyl)phenol
CID 82024247

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine?
The IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine (CID 67752081) is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine?
The canonical SMILES for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine is C/N=C(\N)N(c1cc(CC(C)N2CCCC2)ccc1OC)c1occ2ccccc12.
What is the InChIKey of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine?
The InChIKey is NDWDPLSVBHJVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-17(27-12-6-7-13-27)14-18-10-11-22(29-3)21(15-18)28(24(25)26-2)23-20-9-5-4-8-19(20)16-30-23/h4-5,8-11,15-17H,6-7,12-14H2,1-3H3,(H2,25,26).
What are the key properties of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine?
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine has a molecular weight of 406.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine is sourced from PubChem (CID 67752081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).