1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid

C23H23N3O3 — CID 108832281

IUPAC1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H23N3O3/c24-15-20(22(27)25-13-11-19(12-14-25)23(28)29)17-26(21-9-5-2-6-10-21)16-18-7-3-1-4-8-18/h1-10,17,19H,11-14,16H2,(H,28,29)/b20-17-
InChIKeyNJWRHUPOZJIOKQ-JZJYNLBNSA-N
MW389.45 g/mol
LogP3.42
Rot. Bonds6

About 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid

1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832281) has the molecular formula C23H23N3O3 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832281
Molecular FormulaC23H23N3O3
Molecular Weight389.45 g/mol
Exact Mass389.17
IUPAC Name1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H23N3O3/c24-15-20(22(27)25-13-11-19(12-14-25)23(28)29)17-26(21-9-5-2-6-10-21)16-18-7-3-1-4-8-18/h1-10,17,19H,11-14,16H2,(H,28,29)/b20-17-
InChIKeyNJWRHUPOZJIOKQ-JZJYNLBNSA-N
XLogP3.42
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225
ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831170
(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819996
(Z)-3-(dibenzylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843721
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832315
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051
1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832362
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(N-ethylanilino)prop-2-enenitrile
CID 108863886
1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832121
1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride
CID 108832351
2-[(N-benzylanilino)methylidene]propanedinitrile
CID 21489632

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid (CID 108832281) is 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid is N#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is NJWRHUPOZJIOKQ-JZJYNLBNSA-N. The full InChI is InChI=1S/C23H23N3O3/c24-15-20(22(27)25-13-11-19(12-14-25)23(28)29)17-26(21-9-5-2-6-10-21)16-18-7-3-1-4-8-18/h1-10,17,19H,11-14,16H2,(H,28,29)/b20-17-.
What are the key properties of 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).