tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate

C24H31N3O5 — CID 108921420

IUPACtert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCOc1cccc(CC(=O)NCc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)25-12-11-21(28)27-19-9-5-8-18(13-19)16-26-22(29)15-17-7-6-10-20(14-17)31-4/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyOYBBBNXZAIZVEE-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.41
Rot. Bonds9

About tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921420) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108921420
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCOc1cccc(CC(=O)NCc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)25-12-11-21(28)27-19-9-5-8-18(13-19)16-26-22(29)15-17-7-6-10-20(14-17)31-4/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyOYBBBNXZAIZVEE-UHFFFAOYSA-N
XLogP3.41
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382
tert-butyl N-[2-[[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917761
tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921319
tert-butyl N-[3-[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921250
tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108919818
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108921420) is tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate is COc1cccc(CC(=O)NCc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is OYBBBNXZAIZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)25-12-11-21(28)27-19-9-5-8-18(13-19)16-26-22(29)15-17-7-6-10-20(14-17)31-4/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 3.41, 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-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).