1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine

C21H29N5O — CID 110050606

IUPAC1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
SMILESC=CCN/C(=N\CC1CCN(c2ccncc2)CC1)NCCc1ccco1
InChIInChI=1S/C21H29N5O/c1-2-10-23-21(24-13-7-20-4-3-16-27-20)25-17-18-8-14-26(15-9-18)19-5-11-22-12-6-19/h2-6,11-12,16,18H,1,7-10,13-15,17H2,(H2,23,24,25)
InChIKeyZJVRHWHBHDTYJV-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.85
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 110050606) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
PubChem CID110050606
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
SMILESC=CCN/C(=N\CC1CCN(c2ccncc2)CC1)NCCc1ccco1
InChIInChI=1S/C21H29N5O/c1-2-10-23-21(24-13-7-20-4-3-16-27-20)25-17-18-8-14-26(15-9-18)19-5-11-22-12-6-19/h2-6,11-12,16,18H,1,7-10,13-15,17H2,(H2,23,24,25)
InChIKeyZJVRHWHBHDTYJV-UHFFFAOYSA-N
XLogP2.85
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.85
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110052742
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110052376
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111160573
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110051318
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-prop-2-enylguanidine
CID 136924075
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
2-[[[2-(furan-2-yl)ethylamino]-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110061274
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136922951
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]guanidine
CID 110051888
1-[2-(furan-2-yl)ethyl]-2-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 110051016

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine (CID 110050606) is 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine is C=CCN/C(=N\CC1CCN(c2ccncc2)CC1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is ZJVRHWHBHDTYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-10-23-21(24-13-7-20-4-3-16-27-20)25-17-18-8-14-26(15-9-18)19-5-11-22-12-6-19/h2-6,11-12,16,18H,1,7-10,13-15,17H2,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 367.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 110050606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).