N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

C29H30N2O3 — CID 4062779

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCCN(CCCNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1)c1cccc(C)c1
InChIInChI=1S/C29H30N2O3/c1-4-31(23-10-7-9-21(3)19-23)18-8-17-30-28(32)27-26(22-15-13-20(2)14-16-22)24-11-5-6-12-25(24)29(33)34-27/h5-7,9-16,19H,4,8,17-18H2,1-3H3,(H,30,32)
InChIKeyXOUGSEATPBTEHX-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.72
Rot. Bonds8

About N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 4062779) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID4062779
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCCN(CCCNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1)c1cccc(C)c1
InChIInChI=1S/C29H30N2O3/c1-4-31(23-10-7-9-21(3)19-23)18-8-17-30-28(32)27-26(22-15-13-20(2)14-16-22)24-11-5-6-12-25(24)29(33)34-27/h5-7,9-16,19H,4,8,17-18H2,1-3H3,(H,30,32)
InChIKeyXOUGSEATPBTEHX-UHFFFAOYSA-N
XLogP5.72
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 4531459
N-butyl-4-(4-methylphenyl)-1-oxo-N-phenylisochromene-3-carboxamide
CID 20866224
N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 5307131
N-[3-(N-ethyl-3-methylanilino)propyl]-7-methylfuro[2,3-b]quinoline-2-carboxamide
CID 20853528
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(3-hydroxypropyl)urea
CID 110892216
N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4670306
2-(2-ethylanilino)-N-[3-(N-ethyl-3-methylanilino)propyl]quinoline-4-carboxamide
CID 20854476
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51112446
N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 134061330
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
N-[2-(N-ethyl-3-methylanilino)ethyl]furan-2-carboxamide
CID 51193709
2-(4-aminophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 119831753

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 4062779) is N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is CCN(CCCNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is XOUGSEATPBTEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-4-31(23-10-7-9-21(3)19-23)18-8-17-30-28(32)27-26(22-15-13-20(2)14-16-22)24-11-5-6-12-25(24)29(33)34-27/h5-7,9-16,19H,4,8,17-18H2,1-3H3,(H,30,32).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4062779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).