ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate

C22H21NO2 — CID 66560172

IUPACethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C22H21NO2/c1-3-25-22(24)16(2)21(18-11-5-4-6-12-18)23-20-15-9-13-17-10-7-8-14-19(17)20/h4-15,21,23H,2-3H2,1H3
InChIKeyLVOYZFPFNUSTCZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.11
Rot. Bonds6

About ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate

ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate (PubChem CID 66560172) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate
PubChem CID66560172
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Nameethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C22H21NO2/c1-3-25-22(24)16(2)21(18-11-5-4-6-12-18)23-20-15-9-13-17-10-7-8-14-19(17)20/h4-15,21,23H,2-3H2,1H3
InChIKeyLVOYZFPFNUSTCZ-UHFFFAOYSA-N
XLogP5.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
CID 123595092
methyl 2-[(R)-(2-methylanilino)-phenylmethyl]prop-2-enoate
CID 138968921
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
ethyl 2-[(S)-(3-methoxy-4,5-dimethylanilino)-phenylmethyl]prop-2-enoate
CID 118360692
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-(3-fluoro-2-methylanilino)-2-phenylacetate
CID 103715582
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl 2-(2-methoxyanilino)-2-phenylacetate
CID 13004503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate (CID 66560172) is ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate is C=C(C(=O)OCC)C(Nc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate?
The InChIKey is LVOYZFPFNUSTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-3-25-22(24)16(2)21(18-11-5-4-6-12-18)23-20-15-9-13-17-10-7-8-14-19(17)20/h4-15,21,23H,2-3H2,1H3.
What are the key properties of ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate?
ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate has a molecular weight of 331.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 66560172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).