2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide

C15H23ClN4O — CID 111177130

IUPAC2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N/Cc1cccc(Cl)c1)NCC
InChIInChI=1S/C15H23ClN4O/c1-3-8-18-14(21)11-20-15(17-4-2)19-10-12-6-5-7-13(16)9-12/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyMFXPCTYEABIBLX-UHFFFAOYSA-N
MW310.83 g/mol
LogP1.92
Rot. Bonds7

About 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide

2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide (PubChem CID 111177130) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide
PubChem CID111177130
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N/Cc1cccc(Cl)c1)NCC
InChIInChI=1S/C15H23ClN4O/c1-3-8-18-14(21)11-20-15(17-4-2)19-10-12-6-5-7-13(16)9-12/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyMFXPCTYEABIBLX-UHFFFAOYSA-N
XLogP1.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.92
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'}

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Related Compounds

2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768396
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111176396
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111177116
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide (CID 111177130) is 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N/Cc1cccc(Cl)c1)NCC.
What is the InChIKey of 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide?
The InChIKey is MFXPCTYEABIBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-3-8-18-14(21)11-20-15(17-4-2)19-10-12-6-5-7-13(16)9-12/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,18,21)(H2,17,19,20).
What are the key properties of 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide?
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide has a molecular weight of 310.83 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 111177130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).