methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate

C18H29N3O3 — CID 111641564

IUPACmethyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCC(=O)OC
InChIInChI=1S/C18H29N3O3/c1-5-19-18(21-13-11-17(22)24-4)20-12-10-14(2)15-6-8-16(23-3)9-7-15/h6-9,14H,5,10-13H2,1-4H3,(H2,19,20,21)
InChIKeySNTCVTQYANOPGE-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.31
Rot. Bonds9

About methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate

methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate (PubChem CID 111641564) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
PubChem CID111641564
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCC(=O)OC
InChIInChI=1S/C18H29N3O3/c1-5-19-18(21-13-11-17(22)24-4)20-12-10-14(2)15-6-8-16(23-3)9-7-15/h6-9,14H,5,10-13H2,1-4H3,(H2,19,20,21)
InChIKeySNTCVTQYANOPGE-UHFFFAOYSA-N
XLogP2.31
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641824
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111641700
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924
2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111641538
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
CID 111292071
2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641841
N-cyclopropyl-2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]acetamide
CID 111641542
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641813

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate (CID 111641564) is methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate is CCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate?
The InChIKey is SNTCVTQYANOPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-5-19-18(21-13-11-17(22)24-4)20-12-10-14(2)15-6-8-16(23-3)9-7-15/h6-9,14H,5,10-13H2,1-4H3,(H2,19,20,21).
What are the key properties of methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate has a molecular weight of 335.45 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111641564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).