N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

C23H33N5O2 — CID 111303651

IUPACN-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C23H33N5O2/c1-18(29)27-20-10-8-19(9-11-20)12-13-25-23(24-2)26-17-21(22-7-6-16-30-22)28-14-4-3-5-15-28/h6-11,16,21H,3-5,12-15,17H2,1-2H3,(H,27,29)(H2,24,25,26)
InChIKeyVBBYVASZTXAWIX-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.17
Rot. Bonds8

About N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111303651) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111303651
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC NameN-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C23H33N5O2/c1-18(29)27-20-10-8-19(9-11-20)12-13-25-23(24-2)26-17-21(22-7-6-16-30-22)28-14-4-3-5-15-28/h6-11,16,21H,3-5,12-15,17H2,1-2H3,(H,27,29)(H2,24,25,26)
InChIKeyVBBYVASZTXAWIX-UHFFFAOYSA-N
XLogP3.17
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111304681
1-[4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111008357
N-[4-[2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111937469
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111214181
4-acetamido-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 40804110
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135
1-(2-ethylsulfonylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303767
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111304300
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111007664
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111303651) is N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is VBBYVASZTXAWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-18(29)27-20-10-8-19(9-11-20)12-13-25-23(24-2)26-17-21(22-7-6-16-30-22)28-14-4-3-5-15-28/h6-11,16,21H,3-5,12-15,17H2,1-2H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111303651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).