tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate

C27H29N3O4 — CID 108920192

IUPACtert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(33)28-18-17-24(31)29-22-11-7-8-12-23(22)30-25(32)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeyBBBFTSFKUMFCKD-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.46
Rot. Bonds7

About tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate

tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate (PubChem CID 108920192) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
PubChem CID108920192
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nametert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(33)28-18-17-24(31)29-22-11-7-8-12-23(22)30-25(32)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeyBBBFTSFKUMFCKD-UHFFFAOYSA-N
XLogP5.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920228
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[2-[2-[(4-ethoxybenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917328
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate
CID 52936926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate (CID 108920192) is tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate?
The InChIKey is BBBFTSFKUMFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27(2,3)34-26(33)28-18-17-24(31)29-22-11-7-8-12-23(22)30-25(32)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3,(H,28,33)(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate is sourced from PubChem (CID 108920192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).