[4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate

C22H23N3O3 — CID 21130029

IUPAC[4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate
SMILES[H]/N=C(N)/C=C/c1ccc(OC(=O)c2ccc(C(=O)N(CC)CC=C)cc2)cc1
InChIInChI=1S/C22H23N3O3/c1-3-15-25(4-2)21(26)17-8-10-18(11-9-17)22(27)28-19-12-5-16(6-13-19)7-14-20(23)24/h3,5-14H,1,4,15H2,2H3,(H3,23,24)/b14-7+
InChIKeyLEJXVFRKXYPGCN-VGOFMYFVSA-N
MW377.44 g/mol
LogP3.50
Rot. Bonds8

About [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate

[4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate (PubChem CID 21130029) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate
PubChem CID21130029
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate
SMILES[H]/N=C(N)/C=C/c1ccc(OC(=O)c2ccc(C(=O)N(CC)CC=C)cc2)cc1
InChIInChI=1S/C22H23N3O3/c1-3-15-25(4-2)21(26)17-8-10-18(11-9-17)22(27)28-19-12-5-16(6-13-19)7-14-20(23)24/h3,5-14H,1,4,15H2,2H3,(H3,23,24)/b14-7+
InChIKeyLEJXVFRKXYPGCN-VGOFMYFVSA-N
XLogP3.50
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
N-ethyl-4-methoxy-N-prop-2-enylbenzamide
CID 84558976
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
CID 152782055
[4-(diethylcarbamoyl)phenyl] benzoate
CID 139836095
[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate
CID 54323946
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[4-[(E)-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575342
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
4-(methoxyiminomethyl)-N,N-bis(prop-2-enyl)benzamide
CID 102603422
N-ethyl-N-prop-2-enyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363668

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate?
The IUPAC name of [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate (CID 21130029) is [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate.
What is the SMILES notation for [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate?
The canonical SMILES for [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate is [H]/N=C(N)/C=C/c1ccc(OC(=O)c2ccc(C(=O)N(CC)CC=C)cc2)cc1.
What is the InChIKey of [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate?
The InChIKey is LEJXVFRKXYPGCN-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-15-25(4-2)21(26)17-8-10-18(11-9-17)22(27)28-19-12-5-16(6-13-19)7-14-20(23)24/h3,5-14H,1,4,15H2,2H3,(H3,23,24)/b14-7+.
What are the key properties of [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate?
[4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate is sourced from PubChem (CID 21130029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).