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

C19H30Br2N4O2 — CID 86765244

IUPAC(E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCN(CCCN)CCCN)cc1Br
InChIInChI=1S/C19H30Br2N4O2/c1-27-19-16(20)13-15(14-17(19)21)5-6-18(26)24-9-4-12-25(10-2-7-22)11-3-8-23/h5-6,13-14H,2-4,7-12,22-23H2,1H3,(H,24,26)/b6-5+
InChIKeyXVQKYAKJXWIWOR-AATRIKPKSA-N
MW506.28 g/mol
LogP2.74
Rot. Bonds13

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

(E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide (PubChem CID 86765244) has the molecular formula C19H30Br2N4O2 and a molecular weight of 506.28 g/mol. Its IUPAC name is (E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
PubChem CID86765244
Molecular FormulaC19H30Br2N4O2
Molecular Weight506.28 g/mol
Exact Mass504.07
IUPAC Name(E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCN(CCCN)CCCN)cc1Br
InChIInChI=1S/C19H30Br2N4O2/c1-27-19-16(20)13-15(14-17(19)21)5-6-18(26)24-9-4-12-25(10-2-7-22)11-3-8-23/h5-6,13-14H,2-4,7-12,22-23H2,1H3,(H,24,26)/b6-5+
InChIKeyXVQKYAKJXWIWOR-AATRIKPKSA-N
XLogP2.74
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.28
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide (CID 86765244) is (E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide is COc1c(Br)cc(/C=C/C(=O)NCCCN(CCCN)CCCN)cc1Br.
What is the InChIKey of (E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The InChIKey is XVQKYAKJXWIWOR-AATRIKPKSA-N. The full InChI is InChI=1S/C19H30Br2N4O2/c1-27-19-16(20)13-15(14-17(19)21)5-6-18(26)24-9-4-12-25(10-2-7-22)11-3-8-23/h5-6,13-14H,2-4,7-12,22-23H2,1H3,(H,24,26)/b6-5+.
What are the key properties of (E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
(E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide has a molecular weight of 506.28 g/mol, XLogP of 2.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 86765244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).