6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid

C20H21N3O3 — CID 108845258

IUPAC6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
SMILESN#C/C(=C/Nc1ccc2ccccc2c1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C20H21N3O3/c21-13-17(20(26)22-11-5-1-2-8-19(24)25)14-23-18-10-9-15-6-3-4-7-16(15)12-18/h3-4,6-7,9-10,12,14,23H,1-2,5,8,11H2,(H,22,26)(H,24,25)/b17-14-
InChIKeyRBFQAEKHTOEJFH-VKAVYKQESA-N
MW351.41 g/mol
LogP3.42
Rot. Bonds9

About 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845258) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
PubChem CID108845258
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
SMILESN#C/C(=C/Nc1ccc2ccccc2c1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C20H21N3O3/c21-13-17(20(26)22-11-5-1-2-8-19(24)25)14-23-18-10-9-15-6-3-4-7-16(15)12-18/h3-4,6-7,9-10,12,14,23H,1-2,5,8,11H2,(H,22,26)(H,24,25)/b17-14-
InChIKeyRBFQAEKHTOEJFH-VKAVYKQESA-N
XLogP3.42
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.42
H-Bond Donors ≤ 53
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'}

Analyze 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid with MolForge

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Related Compounds

(Z)-2-cyano-3-(naphthalen-2-ylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835248
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
4-[[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846032
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
6-(naphthalen-2-ylamino)hexanoic acid
CID 14979105
6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
CID 108835113
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid (CID 108845258) is 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid is N#C/C(=C/Nc1ccc2ccccc2c1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is RBFQAEKHTOEJFH-VKAVYKQESA-N. The full InChI is InChI=1S/C20H21N3O3/c21-13-17(20(26)22-11-5-1-2-8-19(24)25)14-23-18-10-9-15-6-3-4-7-16(15)12-18/h3-4,6-7,9-10,12,14,23H,1-2,5,8,11H2,(H,22,26)(H,24,25)/b17-14-.
What are the key properties of 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).