(Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine

C19H29NO4 — CID 6444786

IUPAC(Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine
SMILESCCCCCc1ccc(CC(C)NC)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H25N.C4H4O4/c1-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16-3;5-3(6)1-2-4(7)8/h8-11,13,16H,4-7,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPVJJINHWTDGWLT-BTJKTKAUSA-N
MW335.44 g/mol
LogP3.28
Rot. Bonds9

About (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine

(Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine (PubChem CID 6444786) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine
PubChem CID6444786
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine
SMILESCCCCCc1ccc(CC(C)NC)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H25N.C4H4O4/c1-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16-3;5-3(6)1-2-4(7)8/h8-11,13,16H,4-7,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPVJJINHWTDGWLT-BTJKTKAUSA-N
XLogP3.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.28
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'}

Analyze (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine 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-Phenethylmaleamic acid
CID 1551727
(E)-but-2-enedioic acid;2-(cyclopropylamino)-1-(4-methylphenyl)propan-1-one
CID 90645587
(Z)-4-oxo-4-(phenethylamino)but-2-enoic acid
CID 1556809
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,4R)-5-(1,1'-Biphenyl)-4-yl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-methyl-2-pentenoic acid
CID 56846981
(2E)-3-[(1-Phenylpropan-2-YL)carbamoyl]prop-2-enoic acid
CID 5716919
(Z)-4-oxo-4-(4-phenylbutylamino)but-2-enoic acid
CID 44451864
4-Oxo-4-[(1-phenylethyl)amino]-2-butenoic acid
CID 5716390
(E)-(S)-5-Biphenyl-4-yl-4-(phosphonomethyl-amino)-pent-2-enoic acid
CID 44283801

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine (CID 6444786) is (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine is CCCCCc1ccc(CC(C)NC)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine?
The InChIKey is PVJJINHWTDGWLT-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H25N.C4H4O4/c1-4-5-6-7-14-8-10-15(11-9-14)12-13(2)16-3;5-3(6)1-2-4(7)8/h8-11,13,16H,4-7,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine?
(Z)-but-2-enedioic acid;N-methyl-1-(4-pentylphenyl)propan-2-amine has a molecular weight of 335.44 g/mol, XLogP of 3.28, 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-1-(4-pentylphenyl)propan-2-amine is sourced from PubChem (CID 6444786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).