propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate

C20H29N5O5 — CID 143018194

IUPACpropoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate
SMILES[H]/N=C(/N=C(N)\C(/N=C/OC(=O)OCCC)=C(/C)NCc1ccccc1)OCCOC
InChIInChI=1S/C20H29N5O5/c1-4-10-29-20(26)30-14-24-17(18(21)25-19(22)28-12-11-27-3)15(2)23-13-16-8-6-5-7-9-16/h5-9,14,23H,4,10-13H2,1-3H3,(H3,21,22,25)/b17-15-,24-14+
InChIKeyYRNPTWLABFCGAG-UJQWUFKFSA-N
MW419.48 g/mol
LogP2.55
Rot. Bonds11

About propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate

propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate (PubChem CID 143018194) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate.

Molecular Properties

Compound Namepropoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate
PubChem CID143018194
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Namepropoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate
SMILES[H]/N=C(/N=C(N)\C(/N=C/OC(=O)OCCC)=C(/C)NCc1ccccc1)OCCOC
InChIInChI=1S/C20H29N5O5/c1-4-10-29-20(26)30-14-24-17(18(21)25-19(22)28-12-11-27-3)15(2)23-13-16-8-6-5-7-9-16/h5-9,14,23H,4,10-13H2,1-3H3,(H3,21,22,25)/b17-15-,24-14+
InChIKeyYRNPTWLABFCGAG-UJQWUFKFSA-N
XLogP2.55
TPSA140.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate?
The IUPAC name of propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate (CID 143018194) is propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate.
What is the SMILES notation for propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate?
The canonical SMILES for propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate is [H]/N=C(/N=C(N)\C(/N=C/OC(=O)OCCC)=C(/C)NCc1ccccc1)OCCOC.
What is the InChIKey of propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate?
The InChIKey is YRNPTWLABFCGAG-UJQWUFKFSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-4-10-29-20(26)30-14-24-17(18(21)25-19(22)28-12-11-27-3)15(2)23-13-16-8-6-5-7-9-16/h5-9,14,23H,4,10-13H2,1-3H3,(H3,21,22,25)/b17-15-,24-14+.
What are the key properties of propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate?
propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate has a molecular weight of 419.48 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate is sourced from PubChem (CID 143018194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).