(E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one

C17H21NO5 — CID 90645587

IUPAC(E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)NC2CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H17NO.C4H4O4/c1-9-3-5-11(6-4-9)13(15)10(2)14-12-7-8-12;5-3(6)1-2-4(7)8/h3-6,10,12,14H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYMEOVQVIOMPXPW-WLHGVMLRSA-N
MW319.36 g/mol
LogP2.03
Rot. Bonds6

About (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one

(E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one (PubChem CID 90645587) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one
PubChem CID90645587
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)NC2CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H17NO.C4H4O4/c1-9-3-5-11(6-4-9)13(15)10(2)14-12-7-8-12;5-3(6)1-2-4(7)8/h3-6,10,12,14H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYMEOVQVIOMPXPW-WLHGVMLRSA-N
XLogP2.03
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mephedrone
CID 45266826
4-Methylethcathinone
CID 52988259
Pentedrone
CID 57501499
2-(Ethylamino)-1-(4-methylphenyl)-1-pentanone
CID 205601
2-(Tert-butylamino)-1-p-tolylpropan-1-one
CID 45487941
N-Ethylhexedrone
CID 134822125
2-(Ethylamino)-1-phenyl-1-pentanone
CID 205593
N-Ethylbuphedrone
CID 20326296
4-Ethylmethcathinone
CID 71316576
2-(Methylamino)-1-(4-methylphenyl)-1-butanone
CID 71750237
1-Pentanone, 2-(methylamino)-1-(4-methylphenyl)-
CID 124201807
n-Butylhexedrone
CID 145916021

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one (CID 90645587) is (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)NC2CC2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one?
The InChIKey is YMEOVQVIOMPXPW-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H17NO.C4H4O4/c1-9-3-5-11(6-4-9)13(15)10(2)14-12-7-8-12;5-3(6)1-2-4(7)8/h3-6,10,12,14H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one?
(E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one has a molecular weight of 319.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 90645587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).