tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate

C23H29N3O5 — CID 108920262

IUPACtert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)CCOc1ccccc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(29)24-15-13-20(27)25-18-11-7-8-12-19(18)26-21(28)14-16-30-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyMJRLXVYCIMVNKH-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.95
Rot. Bonds9

About tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate

tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate (PubChem CID 108920262) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
PubChem CID108920262
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nametert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)CCOc1ccccc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(29)24-15-13-20(27)25-18-11-7-8-12-19(18)26-21(28)14-16-30-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyMJRLXVYCIMVNKH-UHFFFAOYSA-N
XLogP3.95
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate
CID 108917353
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
N-(2-methylphenyl)-3-phenoxypropanamide
CID 725619
3-phenoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19168027
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920318
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate (CID 108920262) is tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)CCOc1ccccc1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate?
The InChIKey is MJRLXVYCIMVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-23(2,3)31-22(29)24-15-13-20(27)25-18-11-7-8-12-19(18)26-21(28)14-16-30-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate is sourced from PubChem (CID 108920262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).