methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate

C21H24N2O4 — CID 16759035

IUPACmethyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate
SMILESCOC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-15(22-14-16-10-6-4-7-11-16)18(20(24)26-2)19(23-21(25)27-3)17-12-8-5-9-13-17/h4-13,19,22H,14H2,1-3H3,(H,23,25)/b18-15-
InChIKeyHSRIITUXGBDJPO-SDXDJHTJSA-N
MW368.43 g/mol
LogP3.32
Rot. Bonds7

About methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate

methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate (PubChem CID 16759035) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate
PubChem CID16759035
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate
SMILESCOC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-15(22-14-16-10-6-4-7-11-16)18(20(24)26-2)19(23-21(25)27-3)17-12-8-5-9-13-17/h4-13,19,22H,14H2,1-3H3,(H,23,25)/b18-15-
InChIKeyHSRIITUXGBDJPO-SDXDJHTJSA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.32
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

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Methyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650850
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester
CID 577819
Methyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296188
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148
Cyclohexyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854540
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296187
Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 650029
Stk364061
CID 2847047
Cyclohexylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855431

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate (CID 16759035) is methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate is COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate?
The InChIKey is HSRIITUXGBDJPO-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(22-14-16-10-6-4-7-11-16)18(20(24)26-2)19(23-21(25)27-3)17-12-8-5-9-13-17/h4-13,19,22H,14H2,1-3H3,(H,23,25)/b18-15-.
What are the key properties of methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate?
methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(benzylamino)-2-[(methoxycarbonylamino)-phenylmethyl]but-2-enoate is sourced from PubChem (CID 16759035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).