tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

C23H29N3O4 — CID 108920777

IUPACtert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29N3O4/c1-16-9-11-17(12-10-16)21(28)26-19-8-6-5-7-18(19)15-25-20(27)13-14-24-22(29)30-23(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyLOVUOGPXKOHINE-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.78
Rot. Bonds7

About tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108920777) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108920777
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29N3O4/c1-16-9-11-17(12-10-16)21(28)26-19-8-6-5-7-18(19)15-25-20(27)13-14-24-22(29)30-23(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyLOVUOGPXKOHINE-UHFFFAOYSA-N
XLogP3.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917977
tert-butyl N-[3-oxo-3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylamino]propyl]carbamate
CID 108920923
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
tert-butyl N-[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920847
tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920861
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920873
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921123
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108920777) is tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is Cc1ccc(C(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is LOVUOGPXKOHINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16-9-11-17(12-10-16)21(28)26-19-8-6-5-7-18(19)15-25-20(27)13-14-24-22(29)30-23(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 3.78, 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-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).