2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide

C19H23ClN4O2 — CID 111680578

IUPAC2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O2/c1-14(26-17-10-8-15(20)9-11-17)12-22-19(21-2)23-13-18(25)24-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyTWASMNFQEUYPSN-UHFFFAOYSA-N
MW374.87 g/mol
LogP2.91
Rot. Bonds7

About 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide

2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111680578) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
PubChem CID111680578
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O2/c1-14(26-17-10-8-15(20)9-11-17)12-22-19(21-2)23-13-18(25)24-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyTWASMNFQEUYPSN-UHFFFAOYSA-N
XLogP2.91
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111179524
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111788740
N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111679515
2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111684425
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111680392
3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111680735
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111677918
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111197646
N-(3-fluorophenyl)-2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111682864
2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111001348
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111659735

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide (CID 111680578) is 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide is C/N=C(\NCC(=O)Nc1ccccc1)NCC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is TWASMNFQEUYPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-14(26-17-10-8-15(20)9-11-17)12-22-19(21-2)23-13-18(25)24-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide?
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 374.87 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111680578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).