N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

C23H33N5OS — CID 111665958

IUPACN-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C23H33N5OS/c1-3-24-23(26-14-13-25-22(29)18-9-5-4-6-10-18)27-17-19-11-7-15-28(2)21(19)20-12-8-16-30-20/h4-6,8-10,12,16,19,21H,3,7,11,13-15,17H2,1-2H3,(H,25,29)(H2,24,26,27)
InChIKeyPJTLHPYMVSXOOQ-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.12
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111665958) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111665958
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC NameN-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C23H33N5OS/c1-3-24-23(26-14-13-25-22(29)18-9-5-4-6-10-18)27-17-19-11-7-15-28(2)21(19)20-12-8-16-30-20/h4-6,8-10,12,16,19,21H,3,7,11,13-15,17H2,1-2H3,(H,25,29)(H2,24,26,27)
InChIKeyPJTLHPYMVSXOOQ-UHFFFAOYSA-N
XLogP3.12
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111665958) is N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC1CCCN(C)C1c1cccs1)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is PJTLHPYMVSXOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-3-24-23(26-14-13-25-22(29)18-9-5-4-6-10-18)27-17-19-11-7-15-28(2)21(19)20-12-8-16-30-20/h4-6,8-10,12,16,19,21H,3,7,11,13-15,17H2,1-2H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 427.62 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111665958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).