benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate

C21H25N3O4 — CID 55872499

IUPACbenzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate
SMILESCN(C)C(=O)c1ccccc1NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O4/c1-24(2)20(26)17-11-6-7-12-18(17)23-19(25)13-8-14-22-21(27)28-15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyPLMDDIVSQRDEFQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.03
Rot. Bonds8

About benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate

benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate (PubChem CID 55872499) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate
PubChem CID55872499
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebenzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate
SMILESCN(C)C(=O)c1ccccc1NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O4/c1-24(2)20(26)17-11-6-7-12-18(17)23-19(25)13-8-14-22-21(27)28-15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyPLMDDIVSQRDEFQ-UHFFFAOYSA-N
XLogP3.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
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benzyl N-(5-diazo-4-oxopentyl)carbamate
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2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
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benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate
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CID 14423361

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate (CID 55872499) is benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate is CN(C)C(=O)c1ccccc1NC(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate?
The InChIKey is PLMDDIVSQRDEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-24(2)20(26)17-11-6-7-12-18(17)23-19(25)13-8-14-22-21(27)28-15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3,(H,22,27)(H,23,25).
What are the key properties of benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate?
benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55872499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).