[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C18H17ClN2O4 — CID 174233963

IUPAC[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCOc1cc(CNC(N)=O)ccc1OC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O4/c1-24-16-10-13(11-21-18(20)23)5-7-15(16)25-17(22)8-6-12-3-2-4-14(19)9-12/h2-10H,11H2,1H3,(H3,20,21,23)/b8-6+
InChIKeyUJYWQZQKFQYXON-SOFGYWHQSA-N
MW360.80 g/mol
LogP3.14
Rot. Bonds6

About [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 174233963) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID174233963
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCOc1cc(CNC(N)=O)ccc1OC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O4/c1-24-16-10-13(11-21-18(20)23)5-7-15(16)25-17(22)8-6-12-3-2-4-14(19)9-12/h2-10H,11H2,1H3,(H3,20,21,23)/b8-6+
InChIKeyUJYWQZQKFQYXON-SOFGYWHQSA-N
XLogP3.14
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233945
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542409
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
3-(3-chlorophenyl)-N-[(2,4,6-trimethoxyphenyl)methyl]prop-2-enamide
CID 76884702
3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 4796977
2-(3-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2707667

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 174233963) is [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate is COc1cc(CNC(N)=O)ccc1OC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is UJYWQZQKFQYXON-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-24-16-10-13(11-21-18(20)23)5-7-15(16)25-17(22)8-6-12-3-2-4-14(19)9-12/h2-10H,11H2,1H3,(H3,20,21,23)/b8-6+.
What are the key properties of [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 360.80 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 174233963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).