N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide

C24H40Br2N4O2 — CID 175806570

IUPACN-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide
SMILESBr.Br.C=CC(=O)NCCC(Cc1ccc(CC(CCNC(=O)C=C)N(C)C)cc1)N(C)C
InChIInChI=1S/C24H38N4O2.2BrH/c1-7-23(29)25-15-13-21(27(3)4)17-19-9-11-20(12-10-19)18-22(28(5)6)14-16-26-24(30)8-2;;/h7-12,21-22H,1-2,13-18H2,3-6H3,(H,25,29)(H,26,30);2*1H
InChIKeyHUNNSYGOVGJJOD-UHFFFAOYSA-N
MW576.42 g/mol
LogP3.17
Rot. Bonds14

About N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide

N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide (PubChem CID 175806570) has the molecular formula C24H40Br2N4O2 and a molecular weight of 576.42 g/mol. Its IUPAC name is N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide
PubChem CID175806570
Molecular FormulaC24H40Br2N4O2
Molecular Weight576.42 g/mol
Exact Mass574.15
IUPAC NameN-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide
SMILESBr.Br.C=CC(=O)NCCC(Cc1ccc(CC(CCNC(=O)C=C)N(C)C)cc1)N(C)C
InChIInChI=1S/C24H38N4O2.2BrH/c1-7-23(29)25-15-13-21(27(3)4)17-19-9-11-20(12-10-19)18-22(28(5)6)14-16-26-24(30)8-2;;/h7-12,21-22H,1-2,13-18H2,3-6H3,(H,25,29)(H,26,30);2*1H
InChIKeyHUNNSYGOVGJJOD-UHFFFAOYSA-N
XLogP3.17
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(dimethylamino)hexyl]prop-2-enamide
CID 22764760
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
N-[(3R)-3-hydroxy-3-phenylpropyl]prop-2-enamide
CID 166414439
N-[2-chloro-3-(4-hydroxyphenyl)propyl]prop-2-enamide
CID 67517329
N,N-dimethylmethanamine;N-propylprop-2-enamide;hydrochloride
CID 173003472
4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 175123795
N-[2-[2-hydroxyethyl(methyl)amino]ethyl]prop-2-enamide
CID 144591746
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide
CID 89237601
N-[2-(dimethylamino)ethyl]prop-2-enamide;molecular hydrogen
CID 176682975
N,N-dimethyl-3-(prop-2-enoylamino)propanamide
CID 19971020
N-[3-[di(propan-2-yl)amino]propyl]prop-2-enamide
CID 87733946

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide?
The IUPAC name of N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide (CID 175806570) is N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide.
What is the SMILES notation for N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide?
The canonical SMILES for N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide is Br.Br.C=CC(=O)NCCC(Cc1ccc(CC(CCNC(=O)C=C)N(C)C)cc1)N(C)C.
What is the InChIKey of N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide?
The InChIKey is HUNNSYGOVGJJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2.2BrH/c1-7-23(29)25-15-13-21(27(3)4)17-19-9-11-20(12-10-19)18-22(28(5)6)14-16-26-24(30)8-2;;/h7-12,21-22H,1-2,13-18H2,3-6H3,(H,25,29)(H,26,30);2*1H.
What are the key properties of N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide?
N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide has a molecular weight of 576.42 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-4-[4-[2-(dimethylamino)-4-(prop-2-enoylamino)butyl]phenyl]butyl]prop-2-enamide;dihydrobromide is sourced from PubChem (CID 175806570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).