2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

C17H25ClN4O2 — CID 111640262

IUPAC2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCOC)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN4O2/c1-19-16(21-11-15(23)20-8-9-24-2)22-12-17(6-7-17)13-4-3-5-14(18)10-13/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyKTPXTUYBNKVTLS-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.30
Rot. Bonds8

About 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111640262) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111640262
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCOC)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN4O2/c1-19-16(21-11-15(23)20-8-9-24-2)22-12-17(6-7-17)13-4-3-5-14(18)10-13/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyKTPXTUYBNKVTLS-UHFFFAOYSA-N
XLogP1.30
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177
2-[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111640297
2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111640257
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (CID 111640262) is 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is C/N=C(\NCC(=O)NCCOC)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is KTPXTUYBNKVTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-19-16(21-11-15(23)20-8-9-24-2)22-12-17(6-7-17)13-4-3-5-14(18)10-13/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 352.87 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111640262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).