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

C18H18N2O4 — CID 174233945

IUPAC[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(CNC(N)=O)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-23-16-11-14(12-20-18(19)22)7-9-15(16)24-17(21)10-8-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H3,19,20,22)/b10-8+
InChIKeyARIXFUSPQWHYJD-CSKARUKUSA-N
MW326.35 g/mol
LogP2.48
Rot. Bonds6

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

[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate (PubChem CID 174233945) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
PubChem CID174233945
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(CNC(N)=O)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-23-16-11-14(12-20-18(19)22)7-9-15(16)24-17(21)10-8-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H3,19,20,22)/b10-8+
InChIKeyARIXFUSPQWHYJD-CSKARUKUSA-N
XLogP2.48
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.48
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-(3-chlorophenyl)prop-2-enoate
CID 174233963
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542409
(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 13178457
(E)-N-[[4-[2-(hydroxyamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-phenylprop-2-enamide
CID 171368994
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
(E)-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 110298595
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 129440523
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate (CID 174233945) is [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate is COc1cc(CNC(N)=O)ccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ARIXFUSPQWHYJD-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-16-11-14(12-20-18(19)22)7-9-15(16)24-17(21)10-8-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H3,19,20,22)/b10-8+.
What are the key properties of [4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 2.48, 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-phenylprop-2-enoate is sourced from PubChem (CID 174233945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).