(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride

C18H29Br2ClN4O3 — CID 10076080

IUPAC(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
SMILESCl.NCCCCCCNC(=O)/C(Cc1cc(Br)c(OCCCN)c(Br)c1)=N/O
InChIInChI=1S/C18H28Br2N4O3.ClH/c19-14-10-13(11-15(20)17(14)27-9-5-7-22)12-16(24-26)18(25)23-8-4-2-1-3-6-21;/h10-11,26H,1-9,12,21-22H2,(H,23,25);1H/b24-16+;
InChIKeyFUQDGIJRLKTSFS-RSOFWHLMSA-N
MW544.72 g/mol
LogP3.37
Rot. Bonds13

About (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride

(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride (PubChem CID 10076080) has the molecular formula C18H29Br2ClN4O3 and a molecular weight of 544.72 g/mol. Its IUPAC name is (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride.

Molecular Properties

Compound Name(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
PubChem CID10076080
Molecular FormulaC18H29Br2ClN4O3
Molecular Weight544.72 g/mol
Exact Mass542.03
IUPAC Name(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
SMILESCl.NCCCCCCNC(=O)/C(Cc1cc(Br)c(OCCCN)c(Br)c1)=N/O
InChIInChI=1S/C18H28Br2N4O3.ClH/c19-14-10-13(11-15(20)17(14)27-9-5-7-22)12-16(24-26)18(25)23-8-4-2-1-3-6-21;/h10-11,26H,1-9,12,21-22H2,(H,23,25);1H/b24-16+;
InChIKeyFUQDGIJRLKTSFS-RSOFWHLMSA-N
XLogP3.37
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11635621
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 11592301
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
CID 85154864
(2Z)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 45265804
(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
CID 10101897
(2E)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11650000
N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 85038882
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
CID 127039321
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
CID 56589774
N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 162856849
3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide
CID 162875481
3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
CID 23427399

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride?
The IUPAC name of (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride (CID 10076080) is (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride.
What is the SMILES notation for (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride?
The canonical SMILES for (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride is Cl.NCCCCCCNC(=O)/C(Cc1cc(Br)c(OCCCN)c(Br)c1)=N/O.
What is the InChIKey of (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride?
The InChIKey is FUQDGIJRLKTSFS-RSOFWHLMSA-N. The full InChI is InChI=1S/C18H28Br2N4O3.ClH/c19-14-10-13(11-15(20)17(14)27-9-5-7-22)12-16(24-26)18(25)23-8-4-2-1-3-6-21;/h10-11,26H,1-9,12,21-22H2,(H,23,25);1H/b24-16+;.
What are the key properties of (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride?
(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride has a molecular weight of 544.72 g/mol, XLogP of 3.37, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride is sourced from PubChem (CID 10076080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).