1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine

C23H32N4S — CID 111666686

IUPAC1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccs1)NC1CC1c1ccccc1
InChIInChI=1S/C23H32N4S/c1-3-24-23(26-20-15-19(20)17-9-5-4-6-10-17)25-16-18-11-7-13-27(2)22(18)21-12-8-14-28-21/h4-6,8-10,12,14,18-20,22H,3,7,11,13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyNKYAIHPHKSQOAC-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.24
Rot. Bonds6

About 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine

1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine (PubChem CID 111666686) has the molecular formula C23H32N4S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine
PubChem CID111666686
Molecular FormulaC23H32N4S
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccs1)NC1CC1c1ccccc1
InChIInChI=1S/C23H32N4S/c1-3-24-23(26-20-15-19(20)17-9-5-4-6-10-17)25-16-18-11-7-13-27(2)22(18)21-12-8-14-28-21/h4-6,8-10,12,14,18-20,22H,3,7,11,13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyNKYAIHPHKSQOAC-UHFFFAOYSA-N
XLogP4.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111666639
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111665958
N-benzyl-3-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111666453
1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666645
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 111666042
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111666044
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111666058
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111667023
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111666057
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111665852
ethyl 4-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111666797

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine (CID 111666686) is 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine is CCN/C(=N\CC1CCCN(C)C1c1cccs1)NC1CC1c1ccccc1.
What is the InChIKey of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine?
The InChIKey is NKYAIHPHKSQOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4S/c1-3-24-23(26-20-15-19(20)17-9-5-4-6-10-17)25-16-18-11-7-13-27(2)22(18)21-12-8-14-28-21/h4-6,8-10,12,14,18-20,22H,3,7,11,13,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine?
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine has a molecular weight of 396.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine is sourced from PubChem (CID 111666686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).