4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide

C23H34N6O2 — CID 110055026

IUPAC4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide
SMILESCN(CCC/N=C(\NCCc1ccco1)NC1CCN(C(N)=O)CC1)c1ccccc1
InChIInChI=1S/C23H34N6O2/c1-28(20-7-3-2-4-8-20)15-6-13-25-23(26-14-10-21-9-5-18-31-21)27-19-11-16-29(17-12-19)22(24)30/h2-5,7-9,18-19H,6,10-17H2,1H3,(H2,24,30)(H2,25,26,27)
InChIKeyCDKGUSFFBLHGJQ-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.43
Rot. Bonds9

About 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide

4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide (PubChem CID 110055026) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide
PubChem CID110055026
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide
SMILESCN(CCC/N=C(\NCCc1ccco1)NC1CCN(C(N)=O)CC1)c1ccccc1
InChIInChI=1S/C23H34N6O2/c1-28(20-7-3-2-4-8-20)15-6-13-25-23(26-14-10-21-9-5-18-31-21)27-19-11-16-29(17-12-19)22(24)30/h2-5,7-9,18-19H,6,10-17H2,1H3,(H2,24,30)(H2,25,26,27)
InChIKeyCDKGUSFFBLHGJQ-UHFFFAOYSA-N
XLogP2.43
TPSA99.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.43
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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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059911
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 110057286
4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110055015
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922976
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111861916
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
CID 110051856
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110054598
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054620
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111255400

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide?
The IUPAC name of 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide (CID 110055026) is 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide?
The canonical SMILES for 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide is CN(CCC/N=C(\NCCc1ccco1)NC1CCN(C(N)=O)CC1)c1ccccc1.
What is the InChIKey of 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide?
The InChIKey is CDKGUSFFBLHGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-28(20-7-3-2-4-8-20)15-6-13-25-23(26-14-10-21-9-5-18-31-21)27-19-11-16-29(17-12-19)22(24)30/h2-5,7-9,18-19H,6,10-17H2,1H3,(H2,24,30)(H2,25,26,27).
What are the key properties of 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide?
4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 110055026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).