methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate

C23H26N2O4 — CID 74339030

IUPACmethyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
SMILESCOC(=O)NC(C=Cc1ccccc1)C(C(=O)OC)=C(C)NCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-17(24-16-19-12-8-5-9-13-19)21(22(26)28-2)20(25-23(27)29-3)15-14-18-10-6-4-7-11-18/h4-15,20,24H,16H2,1-3H3,(H,25,27)
InChIKeyKAUUORCJQGISFA-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.66
Rot. Bonds8

About methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate

methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate (PubChem CID 74339030) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
PubChem CID74339030
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
SMILESCOC(=O)NC(C=Cc1ccccc1)C(C(=O)OC)=C(C)NCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-17(24-16-19-12-8-5-9-13-19)21(22(26)28-2)20(25-23(27)29-3)15-14-18-10-6-4-7-11-18/h4-15,20,24H,16H2,1-3H3,(H,25,27)
InChIKeyKAUUORCJQGISFA-UHFFFAOYSA-N
XLogP3.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate
CID 24749996
methyl (Z)-3-(benzylamino)-2-[(S)-cyclohexyl-(methoxycarbonylamino)methyl]but-2-enoate
CID 24749994
methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate
CID 24750118
(E)-2-(benzylamino)-4-phenylbut-3-enoic acid
CID 20656167
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
(E,2S,3S)-N-benzyl-3-methyl-2,5-diphenylpent-4-enamide
CID 164898987
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
CID 101254320
prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 102186140
(2Z,4E)-N-benzyl-3-methyl-5-phenylpenta-2,4-dienamide
CID 102036043
(E,2R,3S)-N-benzyl-3-methyl-5-phenyl-2-phenylsulfanylpent-4-enamide
CID 164898997
methyl N-[(E,3S,4S)-1-phenyl-4-trimethylsilyloxypent-1-en-3-yl]carbamate
CID 101242323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The IUPAC name of methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate (CID 74339030) is methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The canonical SMILES for methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate is COC(=O)NC(C=Cc1ccccc1)C(C(=O)OC)=C(C)NCc1ccccc1.
What is the InChIKey of methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The InChIKey is KAUUORCJQGISFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17(24-16-19-12-8-5-9-13-19)21(22(26)28-2)20(25-23(27)29-3)15-14-18-10-6-4-7-11-18/h4-15,20,24H,16H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate has a molecular weight of 394.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate is sourced from PubChem (CID 74339030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).