N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide

C21H29N3S — CID 47085348

IUPACN-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide
SMILESCC(C)/N=C(\c1cccs1)N(Cc1ccccc1)C1CCN(C)CC1
InChIInChI=1S/C21H29N3S/c1-17(2)22-21(20-10-7-15-25-20)24(16-18-8-5-4-6-9-18)19-11-13-23(3)14-12-19/h4-10,15,17,19H,11-14,16H2,1-3H3/b22-21+
InChIKeyWPTINNJWKGVMQE-QURGRASLSA-N
MW355.55 g/mol
LogP4.50
Rot. Bonds5

About N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide

N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide (PubChem CID 47085348) has the molecular formula C21H29N3S and a molecular weight of 355.55 g/mol. Its IUPAC name is N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide.

Molecular Properties

Compound NameN-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide
PubChem CID47085348
Molecular FormulaC21H29N3S
Molecular Weight355.55 g/mol
Exact Mass355.21
IUPAC NameN-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide
SMILESCC(C)/N=C(\c1cccs1)N(Cc1ccccc1)C1CCN(C)CC1
InChIInChI=1S/C21H29N3S/c1-17(2)22-21(20-10-7-15-25-20)24(16-18-8-5-4-6-9-18)19-11-13-23(3)14-12-19/h4-10,15,17,19H,11-14,16H2,1-3H3/b22-21+
InChIKeyWPTINNJWKGVMQE-QURGRASLSA-N
XLogP4.50
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide?
The IUPAC name of N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide (CID 47085348) is N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide.
What is the SMILES notation for N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide?
The canonical SMILES for N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide is CC(C)/N=C(\c1cccs1)N(Cc1ccccc1)C1CCN(C)CC1.
What is the InChIKey of N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide?
The InChIKey is WPTINNJWKGVMQE-QURGRASLSA-N. The full InChI is InChI=1S/C21H29N3S/c1-17(2)22-21(20-10-7-15-25-20)24(16-18-8-5-4-6-9-18)19-11-13-23(3)14-12-19/h4-10,15,17,19H,11-14,16H2,1-3H3/b22-21+.
What are the key properties of N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide?
N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide has a molecular weight of 355.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1-methylpiperidin-4-yl)-N'-propan-2-ylthiophene-2-carboximidamide is sourced from PubChem (CID 47085348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).