tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate

C20H25N3O3 — CID 29265817

IUPACtert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)21-14-13-18(24)23-17-11-9-16(10-12-17)22-15-7-5-4-6-8-15/h4-12,22H,13-14H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyZWKXZLFIVYKJIQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate

tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate (PubChem CID 29265817) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
PubChem CID29265817
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)21-14-13-18(24)23-17-11-9-16(10-12-17)22-15-7-5-4-6-8-15/h4-12,22H,13-14H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyZWKXZLFIVYKJIQ-UHFFFAOYSA-N
XLogP4.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919901
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[3-[4-(furan-2-carbonylamino)anilino]-3-oxopropyl]carbamate
CID 42014589
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815
tert-butyl N-[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108919991
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919953
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
CID 58664814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate (CID 29265817) is tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate?
The InChIKey is ZWKXZLFIVYKJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)21-14-13-18(24)23-17-11-9-16(10-12-17)22-15-7-5-4-6-8-15/h4-12,22H,13-14H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate has a molecular weight of 355.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 29265817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).