4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid

C18H23N3O3 — CID 108829914

IUPAC4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCCC(=O)O
InChIInChI=1S/C18H23N3O3/c1-14(2)21(13-15-7-4-3-5-8-15)18(24)16(11-19)12-20-10-6-9-17(22)23/h3-5,7-8,12,14,20H,6,9-10,13H2,1-2H3,(H,22,23)/b16-12-
InChIKeyUWRGIOSIOMRKDU-VBKFSLOCSA-N
MW329.40 g/mol
LogP2.29
Rot. Bonds9

About 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid

4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid (PubChem CID 108829914) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
PubChem CID108829914
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCCC(=O)O
InChIInChI=1S/C18H23N3O3/c1-14(2)21(13-15-7-4-3-5-8-15)18(24)16(11-19)12-20-10-6-9-17(22)23/h3-5,7-8,12,14,20H,6,9-10,13H2,1-2H3,(H,22,23)/b16-12-
InChIKeyUWRGIOSIOMRKDU-VBKFSLOCSA-N
XLogP2.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830179
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-N-benzyl-2-cyano-N-propan-2-yl-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108829976
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid (CID 108829914) is 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid is CC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The InChIKey is UWRGIOSIOMRKDU-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-14(2)21(13-15-7-4-3-5-8-15)18(24)16(11-19)12-20-10-6-9-17(22)23/h3-5,7-8,12,14,20H,6,9-10,13H2,1-2H3,(H,22,23)/b16-12-.
What are the key properties of 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid is sourced from PubChem (CID 108829914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).