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

C20H32Br2N4O2 — CID 59051760

IUPAC(E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCCNCCCN)cc1Br
InChIInChI=1S/C20H32Br2N4O2/c1-28-20-17(21)14-16(15-18(20)22)6-7-19(27)26-13-5-12-25-10-3-2-9-24-11-4-8-23/h6-7,14-15,24-25H,2-5,8-13,23H2,1H3,(H,26,27)/b7-6+
InChIKeyKVQQKKIHZWAGNU-VOTSOKGWSA-N
MW520.31 g/mol
LogP3.05
Rot. Bonds15

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

(E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide (PubChem CID 59051760) has the molecular formula C20H32Br2N4O2 and a molecular weight of 520.31 g/mol. Its IUPAC name is (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
PubChem CID59051760
Molecular FormulaC20H32Br2N4O2
Molecular Weight520.31 g/mol
Exact Mass518.09
IUPAC Name(E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C/C(=O)NCCCNCCCCNCCCN)cc1Br
InChIInChI=1S/C20H32Br2N4O2/c1-28-20-17(21)14-16(15-18(20)22)6-7-19(27)26-13-5-12-25-10-3-2-9-24-11-4-8-23/h6-7,14-15,24-25H,2-5,8-13,23H2,1H3,(H,26,27)/b7-6+
InChIKeyKVQQKKIHZWAGNU-VOTSOKGWSA-N
XLogP3.05
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 53.05
H-Bond Donors ≤ 54
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'}

Analyze (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

Psammaplysene D
CID 24179853
(2E)-3-(3-bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 1189186
Psammaplysene C
CID 24179740
Ianthelliformisamine C
CID 59051762
Psammaplysene A
CID 11434210
3-(3-Bromo-4-methoxy-phenyl)-2-cyano-N-cyclohexyl-acrylamide
CID 1124190
N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octanamide
CID 10094490
N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine
CID 10319992
(E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
CID 86765244
(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride
CID 90676107
Aplysamine 6
CID 24899922
Ianthelliformisamine B
CID 59051761

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide (CID 59051760) is (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide is COc1c(Br)cc(/C=C/C(=O)NCCCNCCCCNCCCN)cc1Br.
What is the InChIKey of (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
The InChIKey is KVQQKKIHZWAGNU-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H32Br2N4O2/c1-28-20-17(21)14-16(15-18(20)22)6-7-19(27)26-13-5-12-25-10-3-2-9-24-11-4-8-23/h6-7,14-15,24-25H,2-5,8-13,23H2,1H3,(H,26,27)/b7-6+.
What are the key properties of (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide?
(E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide has a molecular weight of 520.31 g/mol, XLogP of 3.05, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 59051760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).