tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride

C44H57ClN4O6 — CID 159376619

IUPACtert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride
SMILESCC(C)(C)OC(=O)NCCCN.CC(C)(C)OC(=O)NCCCNC(=O)C(c1ccccc1)c1ccccc1.O=C(Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28N2O3.C14H11ClO.C8H18N2O2/c1-22(2,3)27-21(26)24-16-10-15-23-20(25)19(17-11-6-4-7-12-17)18-13-8-5-9-14-18;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(2,3)12-7(11)10-6-4-5-9/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,23,25)(H,24,26);1-10,13H;4-6,9H2,1-3H3,(H,10,11)
InChIKeyLKJWLCUCLUIYSD-UHFFFAOYSA-N
MW773.42 g/mol
LogP8.29
Rot. Bonds13

About tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride

tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride (PubChem CID 159376619) has the molecular formula C44H57ClN4O6 and a molecular weight of 773.42 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride.

Molecular Properties

Compound Nametert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride
PubChem CID159376619
Molecular FormulaC44H57ClN4O6
Molecular Weight773.42 g/mol
Exact Mass772.40
IUPAC Nametert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride
SMILESCC(C)(C)OC(=O)NCCCN.CC(C)(C)OC(=O)NCCCNC(=O)C(c1ccccc1)c1ccccc1.O=C(Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28N2O3.C14H11ClO.C8H18N2O2/c1-22(2,3)27-21(26)24-16-10-15-23-20(25)19(17-11-6-4-7-12-17)18-13-8-5-9-14-18;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(2,3)12-7(11)10-6-4-5-9/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,23,25)(H,24,26);1-10,13H;4-6,9H2,1-3H3,(H,10,11)
InChIKeyLKJWLCUCLUIYSD-UHFFFAOYSA-N
XLogP8.29
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.42
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2,2-diphenylacetamide
CID 10539859
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639648
ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639947
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171640006
2-methylpropyl N-[2-[(2,2-diphenylacetyl)amino]ethyl]carbamate
CID 108570960
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
N-(2-amino-2-methylpropyl)-2,2-diphenylacetamide
CID 119628942
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
CID 68703119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride?
The IUPAC name of tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride (CID 159376619) is tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride.
What is the SMILES notation for tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride?
The canonical SMILES for tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride is CC(C)(C)OC(=O)NCCCN.CC(C)(C)OC(=O)NCCCNC(=O)C(c1ccccc1)c1ccccc1.O=C(Cl)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride?
The InChIKey is LKJWLCUCLUIYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C14H11ClO.C8H18N2O2/c1-22(2,3)27-21(26)24-16-10-15-23-20(25)19(17-11-6-4-7-12-17)18-13-8-5-9-14-18;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(2,3)12-7(11)10-6-4-5-9/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,23,25)(H,24,26);1-10,13H;4-6,9H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride?
tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride has a molecular weight of 773.42 g/mol, XLogP of 8.29, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride is sourced from PubChem (CID 159376619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).