benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate

C32H27N3O5 — CID 67542534

IUPACbenzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCc1ccccc1)Nc1cc(-c2ccccc2)ccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H27N3O5/c36-29(17-18-33-32(39)40-21-22-9-3-1-4-10-22)34-28-19-24(23-11-5-2-6-12-23)15-16-25(28)20-35-30(37)26-13-7-8-14-27(26)31(35)38/h1-16,19H,17-18,20-21H2,(H,33,39)(H,34,36)
InChIKeySHFFJVHXCGWXFW-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.40
Rot. Bonds9

About benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate

benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate (PubChem CID 67542534) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate
PubChem CID67542534
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Namebenzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCc1ccccc1)Nc1cc(-c2ccccc2)ccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H27N3O5/c36-29(17-18-33-32(39)40-21-22-9-3-1-4-10-22)34-28-19-24(23-11-5-2-6-12-23)15-16-25(28)20-35-30(37)26-13-7-8-14-27(26)31(35)38/h1-16,19H,17-18,20-21H2,(H,33,39)(H,34,36)
InChIKeySHFFJVHXCGWXFW-UHFFFAOYSA-N
XLogP5.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
benzyl N-[2-[2-[3-[2-(aminomethyl)phenyl]propanoylamino]phenyl]ethyl]carbamate
CID 174575194
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
CID 110370640
benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571870
benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate
CID 154666653
benzyl N-[2-[2-(3-aminophenyl)phenyl]ethyl]carbamate
CID 170456529
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
CID 55874161
tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920858
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate (CID 67542534) is benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate is O=C(CCNC(=O)OCc1ccccc1)Nc1cc(-c2ccccc2)ccc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate?
The InChIKey is SHFFJVHXCGWXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c36-29(17-18-33-32(39)40-21-22-9-3-1-4-10-22)34-28-19-24(23-11-5-2-6-12-23)15-16-25(28)20-35-30(37)26-13-7-8-14-27(26)31(35)38/h1-16,19H,17-18,20-21H2,(H,33,39)(H,34,36).
What are the key properties of benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate?
benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate has a molecular weight of 533.58 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-phenylanilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 67542534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).