(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

C17H25Br2N3O2 — CID 59051761

IUPAC(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCCN)cc1Br
InChIInChI=1S/C17H25Br2N3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-4-9-21-8-3-2-7-20/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23)/b6-5+
InChIKeyRQACVBWPNQWEEU-AATRIKPKSA-N
MW463.21 g/mol
LogP3.07
Rot. Bonds11

About (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide (PubChem CID 59051761) has the molecular formula C17H25Br2N3O2 and a molecular weight of 463.21 g/mol. Its IUPAC name is (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
PubChem CID59051761
Molecular FormulaC17H25Br2N3O2
Molecular Weight463.21 g/mol
Exact Mass461.03
IUPAC Name(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCCN)cc1Br
InChIInChI=1S/C17H25Br2N3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-4-9-21-8-3-2-7-20/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23)/b6-5+
InChIKeyRQACVBWPNQWEEU-AATRIKPKSA-N
XLogP3.07
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.21
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide (CID 59051761) is (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide is COc1c(Br)cc(/C=C/C(=O)NCCCNCCCCN)cc1Br.
What is the InChIKey of (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The InChIKey is RQACVBWPNQWEEU-AATRIKPKSA-N. The full InChI is InChI=1S/C17H25Br2N3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-4-9-21-8-3-2-7-20/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23)/b6-5+.
What are the key properties of (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide has a molecular weight of 463.21 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 59051761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).