1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide

C23H40N6OS — CID 111011717

IUPAC1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C23H40N6OS/c1-2-25-23(26-11-3-4-12-28-15-9-19(10-16-28)22(24)30)27-18-20(21-8-7-17-31-21)29-13-5-6-14-29/h7-8,17,19-20H,2-6,9-16,18H2,1H3,(H2,24,30)(H2,25,26,27)
InChIKeyUXYQVXSYCJODNG-UHFFFAOYSA-N
MW448.68 g/mol
LogP2.42
Rot. Bonds11

About 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111011717) has the molecular formula C23H40N6OS and a molecular weight of 448.68 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111011717
Molecular FormulaC23H40N6OS
Molecular Weight448.68 g/mol
Exact Mass448.30
IUPAC Name1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C23H40N6OS/c1-2-25-23(26-11-3-4-12-28-15-9-19(10-16-28)22(24)30)27-18-20(21-8-7-17-31-21)29-13-5-6-14-29/h7-8,17,19-20H,2-6,9-16,18H2,1H3,(H2,24,30)(H2,25,26,27)
InChIKeyUXYQVXSYCJODNG-UHFFFAOYSA-N
XLogP2.42
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111011716
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011706
1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111303909
1-[4-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111257796
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111012354
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111629228
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012308
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012147
1-[4-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111349298
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012717

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111011717) is 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is UXYQVXSYCJODNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6OS/c1-2-25-23(26-11-3-4-12-28-15-9-19(10-16-28)22(24)30)27-18-20(21-8-7-17-31-21)29-13-5-6-14-29/h7-8,17,19-20H,2-6,9-16,18H2,1H3,(H2,24,30)(H2,25,26,27).
What are the key properties of 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 448.68 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111011717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).