2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid

C18H22N4O3 — CID 108844878

IUPAC2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc(N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H22N4O3/c1-13(18(24)25)21-17(23)14(11-19)12-20-15-5-7-16(8-6-15)22-9-3-2-4-10-22/h5-8,12-13,20H,2-4,9-10H2,1H3,(H,21,23)(H,24,25)/b14-12-
InChIKeyMQRIJDSLDRMNFM-OWBHPGMISA-N
MW342.40 g/mol
LogP2.09
Rot. Bonds6

About 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108844878) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
PubChem CID108844878
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc(N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H22N4O3/c1-13(18(24)25)21-17(23)14(11-19)12-20-15-5-7-16(8-6-15)22-9-3-2-4-10-22/h5-8,12-13,20H,2-4,9-10H2,1H3,(H,21,23)(H,24,25)/b14-12-
InChIKeyMQRIJDSLDRMNFM-OWBHPGMISA-N
XLogP2.09
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108847489
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
(Z)-2-cyano-N-cyclopentyl-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835608
(Z)-2-cyano-N-(2-phenylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835242
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108822227
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108857550
2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid
CID 108845016
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108840824
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108863096
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid (CID 108844878) is 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(C#N)=C\Nc1ccc(N2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is MQRIJDSLDRMNFM-OWBHPGMISA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13(18(24)25)21-17(23)14(11-19)12-20-15-5-7-16(8-6-15)22-9-3-2-4-10-22/h5-8,12-13,20H,2-4,9-10H2,1H3,(H,21,23)(H,24,25)/b14-12-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).