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

C17H27Br2Cl2N3O2 — CID 90676107

IUPAC(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCCN)cc1Br.Cl.Cl
InChIInChI=1S/C17H25Br2N3O2.2ClH/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);2*1H/b6-5+;;
InChIKeyYFOMJCDMYSMQMK-TXOOBNKBSA-N
MW536.14 g/mol
LogP3.91
Rot. Bonds11

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

(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride (PubChem CID 90676107) has the molecular formula C17H27Br2Cl2N3O2 and a molecular weight of 536.14 g/mol. Its IUPAC name is (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride
PubChem CID90676107
Molecular FormulaC17H27Br2Cl2N3O2
Molecular Weight536.14 g/mol
Exact Mass532.98
IUPAC Name(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCCN)cc1Br.Cl.Cl
InChIInChI=1S/C17H25Br2N3O2.2ClH/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);2*1H/b6-5+;;
InChIKeyYFOMJCDMYSMQMK-TXOOBNKBSA-N
XLogP3.91
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 53.91
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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Related Compounds

CID 1189186
CID 1189186
CID 59051760
CID 59051760
CID 59051762
CID 59051762
CID 11434210
CID 11434210
CID 1124190
CID 1124190
CID 10094490
CID 10094490
CID 10319992
CID 10319992
CID 86765244
CID 86765244
CID 24899922
CID 24899922
CID 59051761
CID 59051761
CID 10573320
CID 10573320
CID 718483
CID 718483

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride (CID 90676107) is (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride is COc1c(Br)cc(/C=C/C(=O)NCCCNCCCCN)cc1Br.Cl.Cl.
What is the InChIKey of (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride?
The InChIKey is YFOMJCDMYSMQMK-TXOOBNKBSA-N. The full InChI is InChI=1S/C17H25Br2N3O2.2ClH/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);2*1H/b6-5+;;.
What are the key properties of (E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride?
(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride has a molecular weight of 536.14 g/mol, XLogP of 3.91, 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;dihydrochloride is sourced from PubChem (CID 90676107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).