[3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate

C27H27N3O3 — CID 140626120

IUPAC[3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate
SMILESCC(C)(C)c1cccc(OC(N)=O)c1CCC(=O)c1nccn1-c1ccc2ccccc2c1
InChIInChI=1S/C27H27N3O3/c1-27(2,3)22-9-6-10-24(33-26(28)32)21(22)13-14-23(31)25-29-15-16-30(25)20-12-11-18-7-4-5-8-19(18)17-20/h4-12,15-17H,13-14H2,1-3H3,(H2,28,32)
InChIKeyNCVYWBQIZDYQBV-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.60
Rot. Bonds6

About [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate

[3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate (PubChem CID 140626120) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate.

Molecular Properties

Compound Name[3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate
PubChem CID140626120
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name[3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate
SMILESCC(C)(C)c1cccc(OC(N)=O)c1CCC(=O)c1nccn1-c1ccc2ccccc2c1
InChIInChI=1S/C27H27N3O3/c1-27(2,3)22-9-6-10-24(33-26(28)32)21(22)13-14-23(31)25-29-15-16-30(25)20-12-11-18-7-4-5-8-19(18)17-20/h4-12,15-17H,13-14H2,1-3H3,(H2,28,32)
InChIKeyNCVYWBQIZDYQBV-UHFFFAOYSA-N
XLogP5.60
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate?
The IUPAC name of [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate (CID 140626120) is [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate.
What is the SMILES notation for [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate?
The canonical SMILES for [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate is CC(C)(C)c1cccc(OC(N)=O)c1CCC(=O)c1nccn1-c1ccc2ccccc2c1.
What is the InChIKey of [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate?
The InChIKey is NCVYWBQIZDYQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-27(2,3)22-9-6-10-24(33-26(28)32)21(22)13-14-23(31)25-29-15-16-30(25)20-12-11-18-7-4-5-8-19(18)17-20/h4-12,15-17H,13-14H2,1-3H3,(H2,28,32).
What are the key properties of [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate?
[3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate has a molecular weight of 441.53 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate is sourced from PubChem (CID 140626120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).