N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide

C20H24N4O3 — CID 111398907

IUPACN-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCCOCc2ccco2)c1
InChIInChI=1S/C20H24N4O3/c1-3-16-7-4-8-17(13-16)24-19(25)14-23-20(21-2)22-10-6-11-26-15-18-9-5-12-27-18/h1,4-5,7-9,12-13H,6,10-11,14-15H2,2H3,(H,24,25)(H2,21,22,23)
InChIKeyNFZDBJZSNBSWNI-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.97
Rot. Bonds9

About N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide

N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111398907) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111398907
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCCOCc2ccco2)c1
InChIInChI=1S/C20H24N4O3/c1-3-16-7-4-8-17(13-16)24-19(25)14-23-20(21-2)22-10-6-11-26-15-18-9-5-12-27-18/h1,4-5,7-9,12-13H,6,10-11,14-15H2,2H3,(H,24,25)(H2,21,22,23)
InChIKeyNFZDBJZSNBSWNI-UHFFFAOYSA-N
XLogP1.97
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 110974643
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111692133
2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111400361
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
N-[3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111399953
N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111398405
1-[(3-cyanophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398760
2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111357804
2-(3-fluorophenyl)-N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111400141

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111398907) is N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCCCOCc2ccco2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is NFZDBJZSNBSWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-16-7-4-8-17(13-16)24-19(25)14-23-20(21-2)22-10-6-11-26-15-18-9-5-12-27-18/h1,4-5,7-9,12-13H,6,10-11,14-15H2,2H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 368.44 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111398907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).