benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate

C23H29N3O4 — CID 55822545

IUPACbenzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O4/c1-17-9-7-10-18(2)22(17)25-20(27)15-26(3)21(28)13-8-14-24-23(29)30-16-19-11-5-4-6-12-19/h4-7,9-12H,8,13-16H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyNRCHFRDUOIILMZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.41
Rot. Bonds9

About benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate

benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate (PubChem CID 55822545) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate
PubChem CID55822545
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namebenzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O4/c1-17-9-7-10-18(2)22(17)25-20(27)15-26(3)21(28)13-8-14-24-23(29)30-16-19-11-5-4-6-12-19/h4-7,9-12H,8,13-16H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyNRCHFRDUOIILMZ-UHFFFAOYSA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.41
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

4-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 119267877
6-acetamido-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylhexanamide
CID 112791840
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
CID 31930851
(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 70269079
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate
CID 55872499
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(3R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylbutanamide
CID 9437869
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-thiophen-3-ylpropanamide
CID 30492683
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate (CID 55822545) is benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate is Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate?
The InChIKey is NRCHFRDUOIILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17-9-7-10-18(2)22(17)25-20(27)15-26(3)21(28)13-8-14-24-23(29)30-16-19-11-5-4-6-12-19/h4-7,9-12H,8,13-16H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate?
benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55822545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).