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

C21H37N5OS — CID 111666004

IUPAC1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCCN(CCOC)C1CC1)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C21H37N5OS/c1-22-21(23-10-12-26(13-14-27-3)18-8-9-18)24-16-17-6-4-11-25(2)20(17)19-7-5-15-28-19/h5,7,15,17-18,20H,4,6,8-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyQRQITNYOEFASOB-UHFFFAOYSA-N
MW407.63 g/mol
LogP2.41
Rot. Bonds10

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

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111666004) has the molecular formula C21H37N5OS and a molecular weight of 407.63 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111666004
Molecular FormulaC21H37N5OS
Molecular Weight407.63 g/mol
Exact Mass407.27
IUPAC Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCCN(CCOC)C1CC1)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C21H37N5OS/c1-22-21(23-10-12-26(13-14-27-3)18-8-9-18)24-16-17-6-4-11-25(2)20(17)19-7-5-15-28-19/h5,7,15,17-18,20H,4,6,8-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyQRQITNYOEFASOB-UHFFFAOYSA-N
XLogP2.41
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666934
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666493
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666933
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111666365
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666158
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-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111667009
2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111666751
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111667022
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666091
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 119141797
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109468851

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (CID 111666004) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(\NCCN(CCOC)C1CC1)NCC1CCCN(C)C1c1cccs1.
What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is QRQITNYOEFASOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS/c1-22-21(23-10-12-26(13-14-27-3)18-8-9-18)24-16-17-6-4-11-25(2)20(17)19-7-5-15-28-19/h5,7,15,17-18,20H,4,6,8-14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 407.63 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111666004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).