1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine

C21H35N5S — CID 119163006

IUPAC1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C)C1c1cccs1)NC1CC(C)N(C2CC2)C1
InChIInChI=1S/C21H35N5S/c1-15-12-17(14-26(15)18-8-9-18)24-21(22-2)23-13-16-6-4-10-25(3)20(16)19-7-5-11-27-19/h5,7,11,15-18,20H,4,6,8-10,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyULWVWRPPUIOGBP-UHFFFAOYSA-N
MW389.61 g/mol
LogP2.92
Rot. Bonds5

About 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine

1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 119163006) has the molecular formula C21H35N5S and a molecular weight of 389.61 g/mol. Its IUPAC name is 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID119163006
Molecular FormulaC21H35N5S
Molecular Weight389.61 g/mol
Exact Mass389.26
IUPAC Name1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C)C1c1cccs1)NC1CC(C)N(C2CC2)C1
InChIInChI=1S/C21H35N5S/c1-15-12-17(14-26(15)18-8-9-18)24-21(22-2)23-13-16-6-4-10-25(3)20(16)19-7-5-11-27-19/h5,7,11,15-18,20H,4,6,8-10,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyULWVWRPPUIOGBP-UHFFFAOYSA-N
XLogP2.92
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (CID 119163006) is 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCCN(C)C1c1cccs1)NC1CC(C)N(C2CC2)C1.
What is the InChIKey of 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is ULWVWRPPUIOGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5S/c1-15-12-17(14-26(15)18-8-9-18)24-21(22-2)23-13-16-6-4-10-25(3)20(16)19-7-5-11-27-19/h5,7,11,15-18,20H,4,6,8-10,12-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 389.61 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 119163006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).