2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid

C27H26N2O4 — CID 22724668

IUPAC2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
SMILESC/C(=C/C(=O)Nc1cc(C(=O)N2CCCCC2)ccc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N2O4/c1-18(20-10-9-19-7-3-4-8-21(19)16-20)15-25(30)28-24-17-22(11-12-23(24)27(32)33)26(31)29-13-5-2-6-14-29/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,28,30)(H,32,33)/b18-15-
InChIKeySRJWCAVNHVWXNG-SDXDJHTJSA-N
MW442.52 g/mol
LogP5.21
Rot. Bonds5

About 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid

2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid (PubChem CID 22724668) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
PubChem CID22724668
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
SMILESC/C(=C/C(=O)Nc1cc(C(=O)N2CCCCC2)ccc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N2O4/c1-18(20-10-9-19-7-3-4-8-21(19)16-20)15-25(30)28-24-17-22(11-12-23(24)27(32)33)26(31)29-13-5-2-6-14-29/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,28,30)(H,32,33)/b18-15-
InChIKeySRJWCAVNHVWXNG-SDXDJHTJSA-N
XLogP5.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid with MolForge

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Related Compounds

5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
CID 22724924
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
CID 22724673
methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724700
(E)-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56508527
azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
CID 144998488
2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid
CID 90770436
2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid
CID 155406677
2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
CID 68881859
methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724804
naphthalen-2-yl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 10573019
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 30102573

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid?
The IUPAC name of 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid (CID 22724668) is 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid is C/C(=C/C(=O)Nc1cc(C(=O)N2CCCCC2)ccc1C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid?
The InChIKey is SRJWCAVNHVWXNG-SDXDJHTJSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18(20-10-9-19-7-3-4-8-21(19)16-20)15-25(30)28-24-17-22(11-12-23(24)27(32)33)26(31)29-13-5-2-6-14-29/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,28,30)(H,32,33)/b18-15-.
What are the key properties of 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid?
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 22724668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).