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

C24H42N6O2 — CID 111303909

IUPAC1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C24H42N6O2/c1-2-26-24(27-12-4-7-13-29-16-10-20(11-17-29)23(25)31)28-19-21(22-9-8-18-32-22)30-14-5-3-6-15-30/h8-9,18,20-21H,2-7,10-17,19H2,1H3,(H2,25,31)(H2,26,27,28)
InChIKeyIHAKGSGPMXKBHN-UHFFFAOYSA-N
MW446.64 g/mol
LogP2.34
Rot. Bonds11

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

1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111303909) has the molecular formula C24H42N6O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111303909
Molecular FormulaC24H42N6O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC Name1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C24H42N6O2/c1-2-26-24(27-12-4-7-13-29-16-10-20(11-17-29)23(25)31)28-19-21(22-9-8-18-32-22)30-14-5-3-6-15-30/h8-9,18,20-21H,2-7,10-17,19H2,1H3,(H2,25,31)(H2,26,27,28)
InChIKeyIHAKGSGPMXKBHN-UHFFFAOYSA-N
XLogP2.34
TPSA99.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.34
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-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111304172
1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111011717
1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111011716
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626761
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111008146
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(methanesulfonamido)propyl]guanidine
CID 111007635
1-[3-(diethylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007947
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111304936
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111007996
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111303913
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111303909) is 1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is IHAKGSGPMXKBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O2/c1-2-26-24(27-12-4-7-13-29-16-10-20(11-17-29)23(25)31)28-19-21(22-9-8-18-32-22)30-14-5-3-6-15-30/h8-9,18,20-21H,2-7,10-17,19H2,1H3,(H2,25,31)(H2,26,27,28).
What are the key properties of 1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 2.34, 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-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111303909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).