methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate

C21H23ClN2O4 — CID 16759037

IUPACmethyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
SMILESCOC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-14(23-13-15-7-5-4-6-8-15)18(20(25)27-2)19(24-21(26)28-3)16-9-11-17(22)12-10-16/h4-12,19,23H,13H2,1-3H3,(H,24,26)/b18-14-
InChIKeyDGZVFGGEVUBXGN-JXAWBTAJSA-N
MW402.88 g/mol
LogP3.97
Rot. Bonds7

About methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate

methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate (PubChem CID 16759037) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
PubChem CID16759037
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Namemethyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
SMILESCOC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-14(23-13-15-7-5-4-6-8-15)18(20(25)27-2)19(24-21(26)28-3)16-9-11-17(22)12-10-16/h4-12,19,23H,13H2,1-3H3,(H,24,26)/b18-14-
InChIKeyDGZVFGGEVUBXGN-JXAWBTAJSA-N
XLogP3.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate (CID 16759037) is methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate is COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate?
The InChIKey is DGZVFGGEVUBXGN-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14(23-13-15-7-5-4-6-8-15)18(20(25)27-2)19(24-21(26)28-3)16-9-11-17(22)12-10-16/h4-12,19,23H,13H2,1-3H3,(H,24,26)/b18-14-.
What are the key properties of methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate?
methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate has a molecular weight of 402.88 g/mol, XLogP of 3.97, 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-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate is sourced from PubChem (CID 16759037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).