benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate

C26H28N2O3 — CID 56522555

IUPACbenzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
SMILESCC(NC(=O)CCCNC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2O3/c1-26(22-14-7-3-8-15-22,23-16-9-4-10-17-23)28-24(29)18-11-19-27-25(30)31-20-21-12-5-2-6-13-21/h2-10,12-17H,11,18-20H2,1H3,(H,27,30)(H,28,29)
InChIKeyNLBJGKITKFQSOE-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.77
Rot. Bonds9

About benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate

benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate (PubChem CID 56522555) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
PubChem CID56522555
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Namebenzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
SMILESCC(NC(=O)CCCNC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2O3/c1-26(22-14-7-3-8-15-22,23-16-9-4-10-17-23)28-24(29)18-11-19-27-25(30)31-20-21-12-5-2-6-13-21/h2-10,12-17H,11,18-20H2,1H3,(H,27,30)(H,28,29)
InChIKeyNLBJGKITKFQSOE-UHFFFAOYSA-N
XLogP4.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
CID 55904718
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]propoxy]propanoic acid
CID 66510783
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
CID 55874161
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-(6-oxoheptyl)carbamate
CID 58434506

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate (CID 56522555) is benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate is CC(NC(=O)CCCNC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate?
The InChIKey is NLBJGKITKFQSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-26(22-14-7-3-8-15-22,23-16-9-4-10-17-23)28-24(29)18-11-19-27-25(30)31-20-21-12-5-2-6-13-21/h2-10,12-17H,11,18-20H2,1H3,(H,27,30)(H,28,29).
What are the key properties of benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate?
benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 56522555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).