tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate

C22H27FN2O4 — CID 38525612

IUPACtert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)24-12-11-20(26)25-14-16-7-9-19(10-8-16)28-15-17-5-4-6-18(23)13-17/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyDBCOAKBREQNMCK-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.94
Rot. Bonds8

About tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 38525612) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID38525612
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Nametert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)24-12-11-20(26)25-14-16-7-9-19(10-8-16)28-15-17-5-4-6-18(23)13-17/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyDBCOAKBREQNMCK-UHFFFAOYSA-N
XLogP3.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethylpropanamide
CID 37469359
4-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]butanamide
CID 119283185
2-acetamido-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 46222705
tert-butyl N-[3-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921063
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385412
tert-butyl N-[3-[[4-(ethoxymethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 37358112
tert-butyl N-[2-amino-4-(3-fluorophenyl)-2-methylbutyl]carbamate
CID 84730991
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate (CID 38525612) is tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is DBCOAKBREQNMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)24-12-11-20(26)25-14-16-7-9-19(10-8-16)28-15-17-5-4-6-18(23)13-17/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 402.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 38525612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).