methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate

C18H29N3O3 — CID 111403831

IUPACmethyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCC(=O)OC
InChIInChI=1S/C18H29N3O3/c1-4-19-18(21-13-11-17(22)23-3)20-12-8-14-24-15(2)16-9-6-5-7-10-16/h5-7,9-10,15H,4,8,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyVHPDEILXHKDVHW-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.27
Rot. Bonds10

About methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate

methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate (PubChem CID 111403831) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
PubChem CID111403831
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCC(=O)OC
InChIInChI=1S/C18H29N3O3/c1-4-19-18(21-13-11-17(22)23-3)20-12-8-14-24-15(2)16-9-6-5-7-10-16/h5-7,9-10,15H,4,8,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyVHPDEILXHKDVHW-UHFFFAOYSA-N
XLogP2.27
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111402950
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509
1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 110966932
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403200
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127121
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768640
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403079
N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111403093
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403095
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111519199
methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
CID 111665531

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate (CID 111403831) is methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate is CCN/C(=N\CCCOC(C)c1ccccc1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate?
The InChIKey is VHPDEILXHKDVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-19-18(21-13-11-17(22)23-3)20-12-8-14-24-15(2)16-9-6-5-7-10-16/h5-7,9-10,15H,4,8,11-14H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate has a molecular weight of 335.45 g/mol, XLogP of 2.27, 10 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-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111403831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).