tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

C24H31N3O4 — CID 108921378

IUPACtert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)CCNC(=O)OC(C)(C)C)c2)cc1C
InChIInChI=1S/C24H31N3O4/c1-16-9-10-19(13-17(16)2)22(29)27-20-8-6-7-18(14-20)15-26-21(28)11-12-25-23(30)31-24(3,4)5/h6-10,13-14H,11-12,15H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyAYSXNDZTMRFVDT-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.09
Rot. Bonds7

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

tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108921378) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108921378
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)CCNC(=O)OC(C)(C)C)c2)cc1C
InChIInChI=1S/C24H31N3O4/c1-16-9-10-19(13-17(16)2)22(29)27-20-8-6-7-18(14-20)15-26-21(28)11-12-25-23(30)31-24(3,4)5/h6-10,13-14H,11-12,15H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyAYSXNDZTMRFVDT-UHFFFAOYSA-N
XLogP4.09
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392
tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921247
tert-butyl N-[3-[[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921269
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-[[3-[(2-iodobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921195
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[[3-[(2,5-dichlorobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921309
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-[[3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921237
tert-butyl N-[3-[[3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108921378) is tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is Cc1ccc(C(=O)Nc2cccc(CNC(=O)CCNC(=O)OC(C)(C)C)c2)cc1C.
What is the InChIKey of tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is AYSXNDZTMRFVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16-9-10-19(13-17(16)2)22(29)27-20-8-6-7-18(14-20)15-26-21(28)11-12-25-23(30)31-24(3,4)5/h6-10,13-14H,11-12,15H2,1-5H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 4.09, 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-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).