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

C20H35N5S — CID 111666158

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C)C1c1cccs1)NCC(C1CC1)N(C)C
InChIInChI=1S/C20H35N5S/c1-21-20(23-14-17(24(2)3)15-9-10-15)22-13-16-7-5-11-25(4)19(16)18-8-6-12-26-18/h6,8,12,15-17,19H,5,7,9-11,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyPBLDIMQVJYEFPU-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.64
Rot. Bonds7

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

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111666158) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111666158
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C)C1c1cccs1)NCC(C1CC1)N(C)C
InChIInChI=1S/C20H35N5S/c1-21-20(23-14-17(24(2)3)15-9-10-15)22-13-16-7-5-11-25(4)19(16)18-8-6-12-26-18/h6,8,12,15-17,19H,5,7,9-11,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyPBLDIMQVJYEFPU-UHFFFAOYSA-N
XLogP2.64
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.64
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'}

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Related Compounds

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666495
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666960
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666934
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666862
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111665881
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109468851
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 119141797
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666313
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666933
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111666167
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111666365
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111665897

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (CID 111666158) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(/NCC1CCCN(C)C1c1cccs1)NCC(C1CC1)N(C)C.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is PBLDIMQVJYEFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-21-20(23-14-17(24(2)3)15-9-10-15)22-13-16-7-5-11-25(4)19(16)18-8-6-12-26-18/h6,8,12,15-17,19H,5,7,9-11,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 377.60 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111666158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).