1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

C21H35N7O — CID 111795415

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1cnn(C)c1)N(C)C)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C21H35N7O/c1-22-21(23-14-18(26(2)3)17-13-25-27(4)16-17)24-15-19(20-9-8-12-29-20)28-10-6-5-7-11-28/h8-9,12-13,16,18-19H,5-7,10-11,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyIGLUPTSCRXJGCJ-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.01
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111795415) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111795415
Molecular FormulaC21H35N7O
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1cnn(C)c1)N(C)C)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C21H35N7O/c1-22-21(23-14-18(26(2)3)17-13-25-27(4)16-17)24-15-19(20-9-8-12-29-20)28-10-6-5-7-11-28/h8-9,12-13,16,18-19H,5-7,10-11,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyIGLUPTSCRXJGCJ-UHFFFAOYSA-N
XLogP2.01
TPSA73.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111795821
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111791341
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008219
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111499884
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111303644
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705033
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111304807
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 71931332
3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111304300
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111303983
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111795415) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(\NCC(c1cnn(C)c1)N(C)C)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is IGLUPTSCRXJGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-22-21(23-14-18(26(2)3)17-13-25-27(4)16-17)24-15-19(20-9-8-12-29-20)28-10-6-5-7-11-28/h8-9,12-13,16,18-19H,5-7,10-11,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 401.56 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111795415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).