ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate

C15H29N3O3 — CID 111390553

IUPACethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C15H29N3O3/c1-3-21-14(19)6-4-9-17-15(16-2)18-10-5-11-20-12-13-7-8-13/h13H,3-12H2,1-2H3,(H2,16,17,18)
InChIKeyLHHPMTCHCDUSRD-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.31
Rot. Bonds11

About ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate

ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate (PubChem CID 111390553) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
PubChem CID111390553
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Nameethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C15H29N3O3/c1-3-21-14(19)6-4-9-17-15(16-2)18-10-5-11-20-12-13-7-8-13/h13H,3-12H2,1-2H3,(H2,16,17,18)
InChIKeyLHHPMTCHCDUSRD-UHFFFAOYSA-N
XLogP1.31
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.31
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'}

Analyze ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate with MolForge

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Related Compounds

ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111392766
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111392238
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
CID 111644660
ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111831888
ethyl 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]acetate
CID 103603734
N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111390765
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111392351
methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111644126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate (CID 111390553) is ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)NCCCOCC1CC1.
What is the InChIKey of ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate?
The InChIKey is LHHPMTCHCDUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-3-21-14(19)6-4-9-17-15(16-2)18-10-5-11-20-12-13-7-8-13/h13H,3-12H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate?
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate has a molecular weight of 299.41 g/mol, XLogP of 1.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate is sourced from PubChem (CID 111390553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).