ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate

C19H22BrN3O4 — CID 139449145

IUPACethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate
SMILESCCOC(=O)/C(N)=C(\Oc1cccc(Br)c1)N(N)Cc1ccc(OC)cc1
InChIInChI=1S/C19H22BrN3O4/c1-3-26-19(24)17(21)18(27-16-6-4-5-14(20)11-16)23(22)12-13-7-9-15(25-2)10-8-13/h4-11H,3,12,21-22H2,1-2H3/b18-17+
InChIKeyKYOBJLJFDNRGNI-ISLYRVAYSA-N
MW436.31 g/mol
LogP2.90
Rot. Bonds8

About ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate

ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate (PubChem CID 139449145) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate
PubChem CID139449145
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Nameethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate
SMILESCCOC(=O)/C(N)=C(\Oc1cccc(Br)c1)N(N)Cc1ccc(OC)cc1
InChIInChI=1S/C19H22BrN3O4/c1-3-26-19(24)17(21)18(27-16-6-4-5-14(20)11-16)23(22)12-13-7-9-15(25-2)10-8-13/h4-11H,3,12,21-22H2,1-2H3/b18-17+
InChIKeyKYOBJLJFDNRGNI-ISLYRVAYSA-N
XLogP2.90
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate
CID 144957557
3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide
CID 143659840
ethyl 2-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoacetate
CID 3847451
(7-methoxynaphthalen-2-yl) 2-(3-bromophenoxy)acetate
CID 7581544
N-(3-bromophenyl)-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46023029
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
CID 171853934
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817
N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide
CID 144561736
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
2-(3-bromophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 7930574

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate?
The IUPAC name of ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate (CID 139449145) is ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate is CCOC(=O)/C(N)=C(\Oc1cccc(Br)c1)N(N)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate?
The InChIKey is KYOBJLJFDNRGNI-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-3-26-19(24)17(21)18(27-16-6-4-5-14(20)11-16)23(22)12-13-7-9-15(25-2)10-8-13/h4-11H,3,12,21-22H2,1-2H3/b18-17+.
What are the key properties of ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate?
ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate has a molecular weight of 436.31 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate is sourced from PubChem (CID 139449145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).