1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate

C32H41N5O4 — CID 67751709

IUPAC1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate
SMILESC/N=C(\N)N(c1cc(CCCCN2CCN(c3cccc(OC)c3)CC2)ccc1OC)c1occ2ccccc12.O
InChIInChI=1S/C32H39N5O3.H2O/c1-34-32(33)37(31-28-13-5-4-10-25(28)23-40-31)29-21-24(14-15-30(29)39-3)9-6-7-16-35-17-19-36(20-18-35)26-11-8-12-27(22-26)38-2;/h4-5,8,10-15,21-23H,6-7,9,16-20H2,1-3H3,(H2,33,34);1H2
InChIKeyPGFNHLOMSUNCPN-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.85
Rot. Bonds10

About 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate

1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate (PubChem CID 67751709) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate.

Molecular Properties

Compound Name1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate
PubChem CID67751709
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Name1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate
SMILESC/N=C(\N)N(c1cc(CCCCN2CCN(c3cccc(OC)c3)CC2)ccc1OC)c1occ2ccccc12.O
InChIInChI=1S/C32H39N5O3.H2O/c1-34-32(33)37(31-28-13-5-4-10-25(28)23-40-31)29-21-24(14-15-30(29)39-3)9-6-7-16-35-17-19-36(20-18-35)26-11-8-12-27(22-26)38-2;/h4-5,8,10-15,21-23H,6-7,9,16-20H2,1-3H3,(H2,33,34);1H2
InChIKeyPGFNHLOMSUNCPN-UHFFFAOYSA-N
XLogP4.85
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(4-methylpiperidin-1-yl)butyl]phenyl]-2-methylguanidine
CID 67751677
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-methylguanidine
CID 67751730
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-(2-pyrrolidin-1-ylpropyl)phenyl]-2-methylguanidine
CID 67752081
1-(2-benzofuran-1-yl)-1-[5-(4-cyclohexylphenyl)-2-methoxyphenyl]-2-methylguanidine
CID 67753546
3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl furan-2-carboxylate
CID 15572537
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111213771
1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
CID 91045030
N-(2,5-dimethoxyphenyl)-N-methyl-2-benzofuran-1-amine
CID 67752154
N-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 38124429
N-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]naphthalene-2-carboxamide
CID 11270403
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate?
The IUPAC name of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate (CID 67751709) is 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate.
What is the SMILES notation for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate?
The canonical SMILES for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate is C/N=C(\N)N(c1cc(CCCCN2CCN(c3cccc(OC)c3)CC2)ccc1OC)c1occ2ccccc12.O.
What is the InChIKey of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate?
The InChIKey is PGFNHLOMSUNCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3.H2O/c1-34-32(33)37(31-28-13-5-4-10-25(28)23-40-31)29-21-24(14-15-30(29)39-3)9-6-7-16-35-17-19-36(20-18-35)26-11-8-12-27(22-26)38-2;/h4-5,8,10-15,21-23H,6-7,9,16-20H2,1-3H3,(H2,33,34);1H2.
What are the key properties of 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate?
1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate has a molecular weight of 559.71 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzofuran-1-yl)-1-[2-methoxy-5-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]phenyl]-2-methylguanidine;hydrate is sourced from PubChem (CID 67751709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).