tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate

C22H27N3O5 — CID 108919818

IUPACtert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate
SMILESCOc1cccc(C(=O)Nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C22H27N3O5/c1-22(2,3)30-21(28)23-13-12-19(26)24-16-8-10-17(11-9-16)25-20(27)15-6-5-7-18(14-15)29-4/h5-11,14H,12-13H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyQRGAZONYLQZHAB-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108919818) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate
PubChem CID108919818
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nametert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate
SMILESCOc1cccc(C(=O)Nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C22H27N3O5/c1-22(2,3)30-21(28)23-13-12-19(26)24-16-8-10-17(11-9-16)25-20(27)15-6-5-7-18(14-15)29-4/h5-11,14H,12-13H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyQRGAZONYLQZHAB-UHFFFAOYSA-N
XLogP3.80
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-fluoroanilino)-3-oxopropyl]-3-methoxybenzamide
CID 17226080
tert-butyl N-[3-[4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]anilino]-3-oxopropyl]carbamate
CID 108919874
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921420
3-methoxy-N-[3-oxo-3-(pyridin-4-ylamino)propyl]benzamide
CID 17226091
3-methoxy-N-[4-(propylamino)phenyl]benzamide
CID 112979702
tert-butyl N-[3-[4-[[4-(dimethylamino)benzoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919913
3-methoxy-N-[3-(3-methylanilino)-3-oxopropyl]benzamide
CID 17226085
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
4-(3-benzamidopropanoylamino)-N-(4-methoxyphenyl)benzamide
CID 8884300
N-[3-(3-chloro-4-fluoroanilino)-3-oxopropyl]-3-methoxybenzamide
CID 17226122
tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate
CID 108920014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate (CID 108919818) is tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate is COc1cccc(C(=O)Nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate?
The InChIKey is QRGAZONYLQZHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-22(2,3)30-21(28)23-13-12-19(26)24-16-8-10-17(11-9-16)25-20(27)15-6-5-7-18(14-15)29-4/h5-11,14H,12-13H2,1-4H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).