N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide

C27H23ClN2O3 — CID 2892258

IUPACN-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
SMILESCC1Oc2ccccc2C=C1C=C(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H23ClN2O3/c1-18-22(15-21-9-5-6-10-25(21)33-18)16-24(27(32)29-17-19-7-3-2-4-8-19)30-26(31)20-11-13-23(28)14-12-20/h2-16,18H,17H2,1H3,(H,29,32)(H,30,31)
InChIKeyVKSUNBJWOREALH-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.13
Rot. Bonds6

About N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide

N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide (PubChem CID 2892258) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
PubChem CID2892258
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC NameN-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
SMILESCC1Oc2ccccc2C=C1C=C(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H23ClN2O3/c1-18-22(15-21-9-5-6-10-25(21)33-18)16-24(27(32)29-17-19-7-3-2-4-8-19)30-26(31)20-11-13-23(28)14-12-20/h2-16,18H,17H2,1H3,(H,29,32)(H,30,31)
InChIKeyVKSUNBJWOREALH-UHFFFAOYSA-N
XLogP5.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide (CID 2892258) is N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide is CC1Oc2ccccc2C=C1C=C(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide?
The InChIKey is VKSUNBJWOREALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-18-22(15-21-9-5-6-10-25(21)33-18)16-24(27(32)29-17-19-7-3-2-4-8-19)30-26(31)20-11-13-23(28)14-12-20/h2-16,18H,17H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide?
N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide has a molecular weight of 458.95 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 2892258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).