(Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine

C18H27NO4 — CID 13011232

IUPAC(Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine
SMILESCCCCCc1ccc(CCNC)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H23N.C4H4O4/c1-3-4-5-6-13-7-9-14(10-8-13)11-12-15-2;5-3(6)1-2-4(7)8/h7-10,15H,3-6,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZMMWOHZOLNRJOD-BTJKTKAUSA-N
MW321.42 g/mol
LogP2.89
Rot. Bonds9

About (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine

(Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine (PubChem CID 13011232) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine
PubChem CID13011232
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine
SMILESCCCCCc1ccc(CCNC)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H23N.C4H4O4/c1-3-4-5-6-13-7-9-14(10-8-13)11-12-15-2;5-3(6)1-2-4(7)8/h7-10,15H,3-6,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZMMWOHZOLNRJOD-BTJKTKAUSA-N
XLogP2.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Phenethylmaleamic acid
CID 1551727
(2E)-4-[(4-methylbenzyl)amino]-4-oxobut-2-enoic acid
CID 711934
4-Oxo-4-[(3-phenylpropyl)amino]-2-butenoic acid
CID 2167075
(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802205
(Z)-4-oxo-4-(phenethylamino)but-2-enoic acid
CID 1556809
CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
Benzeneethanamine, 4-pentyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445250
Benzeneethanamine, 4-hexyl-alpha-methyl-, (E)-2-butenedioate (1:1)
CID 6445251
Benzeneethanamine, 4-heptyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445252
(2E)-3-[(1-Phenylpropan-2-YL)carbamoyl]prop-2-enoic acid
CID 5716919
(Z)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 2167073

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine (CID 13011232) is (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine is CCCCCc1ccc(CCNC)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine?
The InChIKey is ZMMWOHZOLNRJOD-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H23N.C4H4O4/c1-3-4-5-6-13-7-9-14(10-8-13)11-12-15-2;5-3(6)1-2-4(7)8/h7-10,15H,3-6,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine?
(Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine has a molecular weight of 321.42 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine is sourced from PubChem (CID 13011232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).