3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide

C26H27N3O2 — CID 91602321

IUPAC3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
SMILESCC1Cc2ccccc2C1NC1CN(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C26H27N3O2/c1-18-15-19-7-5-6-10-24(19)25(18)27-21-16-29(17-21)26(30)28-20-11-13-23(14-12-20)31-22-8-3-2-4-9-22/h2-14,18,21,25,27H,15-17H2,1H3,(H,28,30)
InChIKeyBIBXAJKBBCOLFB-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.22
Rot. Bonds5

About 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide

3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide (PubChem CID 91602321) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
PubChem CID91602321
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
SMILESCC1Cc2ccccc2C1NC1CN(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C26H27N3O2/c1-18-15-19-7-5-6-10-24(19)25(18)27-21-16-29(17-21)26(30)28-20-11-13-23(14-12-20)31-22-8-3-2-4-9-22/h2-14,18,21,25,27H,15-17H2,1H3,(H,28,30)
InChIKeyBIBXAJKBBCOLFB-UHFFFAOYSA-N
XLogP5.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylic acid
CID 68593108
N-(4-phenoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)azetidine-1-carboxamide
CID 11993713
1-(2,3-dihydro-1H-inden-2-yl)-3-(4-phenoxyphenyl)urea
CID 23734545
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
3-hydroxy-N-[4-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide
CID 75502896
3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
CID 91117988
(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133126004
1-acetyl-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90511634
4-(methylsulfanylmethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 72841938
4-(pentanoylamino)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 127145242
(2R)-N-(4-phenoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9074346
4-methoxy-N-(2-methyl-2,3-dihydro-1H-inden-1-yl)benzamide
CID 5152197

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide?
The IUPAC name of 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide (CID 91602321) is 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide.
What is the SMILES notation for 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide?
The canonical SMILES for 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide is CC1Cc2ccccc2C1NC1CN(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide?
The InChIKey is BIBXAJKBBCOLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-18-15-19-7-5-6-10-24(19)25(18)27-21-16-29(17-21)26(30)28-20-11-13-23(14-12-20)31-22-8-3-2-4-9-22/h2-14,18,21,25,27H,15-17H2,1H3,(H,28,30).
What are the key properties of 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide?
3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2,3-dihydro-1H-inden-1-yl)amino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 91602321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).