(E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide

C18H18FN3O3 — CID 39192678

IUPAC(E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(F)cc2)c(NC(=O)CN)c1
InChIInChI=1S/C18H18FN3O3/c1-25-14-7-8-15(16(10-14)22-18(24)11-20)21-17(23)9-4-12-2-5-13(19)6-3-12/h2-10H,11,20H2,1H3,(H,21,23)(H,22,24)/b9-4+
InChIKeyIANDBROXZPIVPJ-RUDMXATFSA-N
MW343.36 g/mol
LogP2.38
Rot. Bonds6

About (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 39192678) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID39192678
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(F)cc2)c(NC(=O)CN)c1
InChIInChI=1S/C18H18FN3O3/c1-25-14-7-8-15(16(10-14)22-18(24)11-20)21-17(23)9-4-12-2-5-13(19)6-3-12/h2-10H,11,20H2,1H3,(H,21,23)(H,22,24)/b9-4+
InChIKeyIANDBROXZPIVPJ-RUDMXATFSA-N
XLogP2.38
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-acetamido-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 60576782
N-(2-bromo-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76943432
(E)-N-[3-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 39185996
2-[3-(4-fluorophenyl)prop-2-enoylamino]-5-methoxy-N-methylbenzamide
CID 72684553
(E)-N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7770255
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
(E)-N-(2-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 26522932
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
N-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 680257
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 60576632
N-(2,4-difluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 9165074
(E)-3-(4-aminophenyl)-N-(2-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 102695194

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 39192678) is (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(F)cc2)c(NC(=O)CN)c1.
What is the InChIKey of (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is IANDBROXZPIVPJ-RUDMXATFSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-25-14-7-8-15(16(10-14)22-18(24)11-20)21-17(23)9-4-12-2-5-13(19)6-3-12/h2-10H,11,20H2,1H3,(H,21,23)(H,22,24)/b9-4+.
What are the key properties of (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 343.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 39192678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).