[1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C18H30N2O3 — CID 161224550

IUPAC[1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(=O)NC1C=CC=CC1(C)C(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-16(2,3)13(20-15(22)23)14(21)19-12-10-8-9-11-18(12,7)17(4,5)6/h8-13,20H,1-7H3,(H,19,21)(H,22,23)
InChIKeyUXYHXOXUCNRCNY-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.33
Rot. Bonds3

About [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 161224550) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID161224550
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name[1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(=O)NC1C=CC=CC1(C)C(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-16(2,3)13(20-15(22)23)14(21)19-12-10-8-9-11-18(12,7)17(4,5)6/h8-13,20H,1-7H3,(H,19,21)(H,22,23)
InChIKeyUXYHXOXUCNRCNY-UHFFFAOYSA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 161224550) is [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)C(NC(=O)O)C(=O)NC1C=CC=CC1(C)C(C)(C)C.
What is the InChIKey of [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is UXYHXOXUCNRCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-16(2,3)13(20-15(22)23)14(21)19-12-10-8-9-11-18(12,7)17(4,5)6/h8-13,20H,1-7H3,(H,19,21)(H,22,23).
What are the key properties of [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 322.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 161224550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).