(1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate

C25H31N3O3 — CID 170575967

IUPAC(1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCC(=O)N1CC(OC(=O)N(C)Cc2ccc(NC3Cc4ccccc4C3(C)C)cc2)C1
InChIInChI=1S/C25H31N3O3/c1-17(29)28-15-21(16-28)31-24(30)27(4)14-18-9-11-20(12-10-18)26-23-13-19-7-5-6-8-22(19)25(23,2)3/h5-12,21,23,26H,13-16H2,1-4H3
InChIKeyFUAVSUXHIQIGNW-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.80
Rot. Bonds5

About (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate

(1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 170575967) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate
PubChem CID170575967
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate
SMILESCC(=O)N1CC(OC(=O)N(C)Cc2ccc(NC3Cc4ccccc4C3(C)C)cc2)C1
InChIInChI=1S/C25H31N3O3/c1-17(29)28-15-21(16-28)31-24(30)27(4)14-18-9-11-20(12-10-18)26-23-13-19-7-5-6-8-22(19)25(23,2)3/h5-12,21,23,26H,13-16H2,1-4H3
InChIKeyFUAVSUXHIQIGNW-UHFFFAOYSA-N
XLogP3.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate (CID 170575967) is (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate is CC(=O)N1CC(OC(=O)N(C)Cc2ccc(NC3Cc4ccccc4C3(C)C)cc2)C1.
What is the InChIKey of (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is FUAVSUXHIQIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(29)28-15-21(16-28)31-24(30)27(4)14-18-9-11-20(12-10-18)26-23-13-19-7-5-6-8-22(19)25(23,2)3/h5-12,21,23,26H,13-16H2,1-4H3.
What are the key properties of (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate?
(1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 421.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 170575967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).