2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid

C14H15N3O3 — CID 108844056

IUPAC2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid
SMILESCN(/C=C(/C#N)C(=O)NCC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H15N3O3/c1-17(9-11-5-3-2-4-6-11)10-12(7-15)14(20)16-8-13(18)19/h2-6,10H,8-9H2,1H3,(H,16,20)(H,18,19)/b12-10-
InChIKeyCWHHZZJJKIBXLX-BENRWUELSA-N
MW273.29 g/mol
LogP0.73
Rot. Bonds6

About 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid

2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid (PubChem CID 108844056) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid
PubChem CID108844056
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid
SMILESCN(/C=C(/C#N)C(=O)NCC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H15N3O3/c1-17(9-11-5-3-2-4-6-11)10-12(7-15)14(20)16-8-13(18)19/h2-6,10H,8-9H2,1H3,(H,16,20)(H,18,19)/b12-10-
InChIKeyCWHHZZJJKIBXLX-BENRWUELSA-N
XLogP0.73
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.73
H-Bond Donors ≤ 52
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-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839635
(Z)-N-benzyl-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108842244
(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
CID 108842126
(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827743
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830342
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852625
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833215
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
CID 108843944
(Z)-2-cyano-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid (CID 108844056) is 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid is CN(/C=C(/C#N)C(=O)NCC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid?
The InChIKey is CWHHZZJJKIBXLX-BENRWUELSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-17(9-11-5-3-2-4-6-11)10-12(7-15)14(20)16-8-13(18)19/h2-6,10H,8-9H2,1H3,(H,16,20)(H,18,19)/b12-10-.
What are the key properties of 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid?
2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid has a molecular weight of 273.29 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).