tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

C23H28ClN3O5 — CID 108920861

IUPACtert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-12-11-20(28)26-14-15-7-5-6-8-18(15)27-21(29)17-13-16(24)9-10-19(17)31-4/h5-10,13H,11-12,14H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyJVIVLPSGVZRBPI-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.13
Rot. Bonds8

About tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108920861) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108920861
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Nametert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCOc1ccc(Cl)cc1C(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-12-11-20(28)26-14-15-7-5-6-8-18(15)27-21(29)17-13-16(24)9-10-19(17)31-4/h5-10,13H,11-12,14H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyJVIVLPSGVZRBPI-UHFFFAOYSA-N
XLogP4.13
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917982
tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917983
tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921040
tert-butyl N-[3-oxo-3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylamino]propyl]carbamate
CID 108920923
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921250
tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921123
tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920873
tert-butyl N-[3-[[3-[(2,5-dichlorobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921309
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
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-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108920861) is tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is COc1ccc(Cl)cc1C(=O)Nc1ccccc1CNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is JVIVLPSGVZRBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5/c1-23(2,3)32-22(30)25-12-11-20(28)26-14-15-7-5-6-8-18(15)27-21(29)17-13-16(24)9-10-19(17)31-4/h5-10,13H,11-12,14H2,1-4H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 461.95 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).