benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid

C19H18N2O4 — CID 57370580

IUPACbenzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
SMILESO=C(O)N(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIInChI=1S/C19H18N2O4/c22-17-15-9-4-5-10-16(15)18(23)21(17)12-6-11-20(19(24)25)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,24,25)
InChIKeyBFVQPFTWDWVMQQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.85
Rot. Bonds6

About benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid

benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid (PubChem CID 57370580) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
PubChem CID57370580
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namebenzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
SMILESO=C(O)N(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIInChI=1S/C19H18N2O4/c22-17-15-9-4-5-10-16(15)18(23)21(17)12-6-11-20(19(24)25)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,24,25)
InChIKeyBFVQPFTWDWVMQQ-UHFFFAOYSA-N
XLogP2.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 134307088
N,N-bis[3-(1,3-dioxoisoindol-2-yl)propyl]benzamide
CID 10577175
N,N-dibenzyl-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 91963142
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
CID 57372008
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
CID 171374663
CID 171374663
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[3-[N-(2-hydroxyethyl)anilino]propyl]isoindole-1,3-dione
CID 110881483
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid?
The IUPAC name of benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid (CID 57370580) is benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid.
What is the SMILES notation for benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid?
The canonical SMILES for benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid is O=C(O)N(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1.
What is the InChIKey of benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid?
The InChIKey is BFVQPFTWDWVMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17-15-9-4-5-10-16(15)18(23)21(17)12-6-11-20(19(24)25)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,24,25).
What are the key properties of benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid?
benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid has a molecular weight of 338.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid is sourced from PubChem (CID 57370580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).