N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide

C20H22N4O — CID 111136057

IUPACN-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCc2ccccc2)c1
InChIInChI=1S/C20H22N4O/c1-3-16-10-7-11-18(14-16)24-19(25)15-23-20(21-2)22-13-12-17-8-5-4-6-9-17/h1,4-11,14H,12-13,15H2,2H3,(H,24,25)(H2,21,22,23)
InChIKeyCVBJTGWYUCLDDH-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.01
Rot. Bonds6

About N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide

N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide (PubChem CID 111136057) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
PubChem CID111136057
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC NameN-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCc2ccccc2)c1
InChIInChI=1S/C20H22N4O/c1-3-16-10-7-11-18(14-16)24-19(25)15-23-20(21-2)22-13-12-17-8-5-4-6-9-17/h1,4-11,14H,12-13,15H2,2H3,(H,24,25)(H2,21,22,23)
InChIKeyCVBJTGWYUCLDDH-UHFFFAOYSA-N
XLogP2.01
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111357804
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111361612
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863719
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
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111342471
N-(3-ethynylphenyl)-2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111876497
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948702
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
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
CID 111073795
N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111215480

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide (CID 111136057) is N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCCc2ccccc2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide?
The InChIKey is CVBJTGWYUCLDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-3-16-10-7-11-18(14-16)24-19(25)15-23-20(21-2)22-13-12-17-8-5-4-6-9-17/h1,4-11,14H,12-13,15H2,2H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide?
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide has a molecular weight of 334.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111136057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).