acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C32H49BrN4O3 — CID 142134076

IUPACacetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESC#C.C/C(Br)=C\N.C/C=C(/C)CC(c1ccc(O)cc1CC)C1CCN(C(=O)CC2CCN(C(N)=O)CC2)CC1
InChIInChI=1S/C27H41N3O3.C3H6BrN.C2H2/c1-4-19(3)16-25(24-7-6-23(31)18-21(24)5-2)22-10-14-29(15-11-22)26(32)17-20-8-12-30(13-9-20)27(28)33;1-3(4)2-5;1-2/h4,6-7,18,20,22,25,31H,5,8-17H2,1-3H3,(H2,28,33);2H,5H2,1H3;1-2H/b19-4-;3-2+;
InChIKeySXUIWPCVBRIWKP-OHWWORHRSA-N
MW617.67 g/mol
LogP6.26
Rot. Bonds7

About acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 142134076) has the molecular formula C32H49BrN4O3 and a molecular weight of 617.67 g/mol. Its IUPAC name is acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Nameacetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID142134076
Molecular FormulaC32H49BrN4O3
Molecular Weight617.67 g/mol
Exact Mass616.30
IUPAC Nameacetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESC#C.C/C(Br)=C\N.C/C=C(/C)CC(c1ccc(O)cc1CC)C1CCN(C(=O)CC2CCN(C(N)=O)CC2)CC1
InChIInChI=1S/C27H41N3O3.C3H6BrN.C2H2/c1-4-19(3)16-25(24-7-6-23(31)18-21(24)5-2)22-10-14-29(15-11-22)26(32)17-20-8-12-30(13-9-20)27(28)33;1-3(4)2-5;1-2/h4,6-7,18,20,22,25,31H,5,8-17H2,1-3H3,(H2,28,33);2H,5H2,1H3;1-2H/b19-4-;3-2+;
InChIKeySXUIWPCVBRIWKP-OHWWORHRSA-N
XLogP6.26
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine
CID 142134061
4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 142134062
2-cyclohexyl-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 155469719
2-cyclohexyl-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethanone
CID 112537559
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
CID 106839467
2-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 119879430
2-[1-(2-ethylbenzoyl)azepan-4-yl]acetamide
CID 120963460
(3R)-3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-(5-cyclopropyl-1,2-oxazol-3-yl)butan-1-one
CID 158202581
(2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide
CID 142022378
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 119644998
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 119517535
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetamide
CID 54989392

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 142134076) is acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is C#C.C/C(Br)=C\N.C/C=C(/C)CC(c1ccc(O)cc1CC)C1CCN(C(=O)CC2CCN(C(N)=O)CC2)CC1.
What is the InChIKey of acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is SXUIWPCVBRIWKP-OHWWORHRSA-N. The full InChI is InChI=1S/C27H41N3O3.C3H6BrN.C2H2/c1-4-19(3)16-25(24-7-6-23(31)18-21(24)5-2)22-10-14-29(15-11-22)26(32)17-20-8-12-30(13-9-20)27(28)33;1-3(4)2-5;1-2/h4,6-7,18,20,22,25,31H,5,8-17H2,1-3H3,(H2,28,33);2H,5H2,1H3;1-2H/b19-4-;3-2+;.
What are the key properties of acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 617.67 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-bromoprop-1-en-1-amine;4-[2-[4-[(Z)-1-(2-ethyl-4-hydroxyphenyl)-3-methylpent-3-enyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 142134076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).