methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate

C21H23N3O4 — CID 88614654

IUPACmethyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccccc1)NC(=O)Nc1ccc(C(C)=NO)cc1
InChIInChI=1S/C21H23N3O4/c1-15(24-27)17-11-13-18(14-12-17)22-21(26)23-19(20(25)28-2)10-6-9-16-7-4-3-5-8-16/h3-9,11-14,19,27H,10H2,1-2H3,(H2,22,23,26)
InChIKeyLDPGXXGHTNFKIO-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.65
Rot. Bonds7

About methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate

methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate (PubChem CID 88614654) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate
PubChem CID88614654
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccccc1)NC(=O)Nc1ccc(C(C)=NO)cc1
InChIInChI=1S/C21H23N3O4/c1-15(24-27)17-11-13-18(14-12-17)22-21(26)23-19(20(25)28-2)10-6-9-16-7-4-3-5-8-16/h3-9,11-14,19,27H,10H2,1-2H3,(H2,22,23,26)
InChIKeyLDPGXXGHTNFKIO-UHFFFAOYSA-N
XLogP3.65
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-acetyloxyphenyl)-2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
CID 86742139
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-phenylurea
CID 24707277
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
CID 163196407
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
methyl 3-acetyloxy-2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70431627
methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate
CID 88642235
dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
CID 57271011
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
methyl (2R)-2-[(4-benzoylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanoate
CID 149490898
(E,2R)-2-(4-methylanilino)-1,5-diphenylpent-4-en-1-one
CID 138981125
methyl 2-[(2,6-dichlorobenzoyl)amino]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
CID 66912040
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate?
The IUPAC name of methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate (CID 88614654) is methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate?
The canonical SMILES for methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate is COC(=O)C(CC=Cc1ccccc1)NC(=O)Nc1ccc(C(C)=NO)cc1.
What is the InChIKey of methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate?
The InChIKey is LDPGXXGHTNFKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(24-27)17-11-13-18(14-12-17)22-21(26)23-19(20(25)28-2)10-6-9-16-7-4-3-5-8-16/h3-9,11-14,19,27H,10H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate?
methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate has a molecular weight of 381.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate is sourced from PubChem (CID 88614654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).