1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine

C23H35N5O2 — CID 111398783

IUPAC1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H35N5O2/c1-24-23(26-12-7-18-29-20-22-10-5-19-30-22)25-11-6-13-27-14-16-28(17-15-27)21-8-3-2-4-9-21/h2-5,8-10,19H,6-7,11-18,20H2,1H3,(H2,24,25,26)
InChIKeyBGROLQQRJQTBNK-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.56
Rot. Bonds11

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111398783) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111398783
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H35N5O2/c1-24-23(26-12-7-18-29-20-22-10-5-19-30-22)25-11-6-13-27-14-16-28(17-15-27)21-8-3-2-4-9-21/h2-5,8-10,19H,6-7,11-18,20H2,1H3,(H2,24,25,26)
InChIKeyBGROLQQRJQTBNK-UHFFFAOYSA-N
XLogP2.56
TPSA65.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398810
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111399321
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111400058
1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111399317
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399365
1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787082
1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398556

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111398783) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCOCc1ccco1)NCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is BGROLQQRJQTBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-24-23(26-12-7-18-29-20-22-10-5-19-30-22)25-11-6-13-27-14-16-28(17-15-27)21-8-3-2-4-9-21/h2-5,8-10,19H,6-7,11-18,20H2,1H3,(H2,24,25,26).
What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 413.57 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111398783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).