6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid

C19H25N3O4 — CID 108845124

IUPAC6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C19H25N3O4/c1-14(15-7-9-17(26-2)10-8-15)22-13-16(12-20)19(25)21-11-5-3-4-6-18(23)24/h7-10,13-14,22H,3-6,11H2,1-2H3,(H,21,25)(H,23,24)/b16-13-
InChIKeyFWGWCTGOODNYPP-SSZFMOIBSA-N
MW359.43 g/mol
LogP2.51
Rot. Bonds11

About 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845124) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
PubChem CID108845124
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C19H25N3O4/c1-14(15-7-9-17(26-2)10-8-15)22-13-16(12-20)19(25)21-11-5-3-4-6-18(23)24/h7-10,13-14,22H,3-6,11H2,1-2H3,(H,21,25)(H,23,24)/b16-13-
InChIKeyFWGWCTGOODNYPP-SSZFMOIBSA-N
XLogP2.51
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817625
4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
CID 108847358
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840704
(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108833615
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838837
6-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845371
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
6-[2-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 120686933
3-[[(Z)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817629
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845258

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid (CID 108845124) is 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid is COc1ccc(C(C)N/C=C(/C#N)C(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid?
The InChIKey is FWGWCTGOODNYPP-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-14(15-7-9-17(26-2)10-8-15)22-13-16(12-20)19(25)21-11-5-3-4-6-18(23)24/h7-10,13-14,22H,3-6,11H2,1-2H3,(H,21,25)(H,23,24)/b16-13-.
What are the key properties of 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).