N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide

C13H20N2O2 — CID 59611651

IUPACN-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)C1C=CC(C(=O)NCCC(N)=O)=CC1
InChIInChI=1S/C13H20N2O2/c1-9(2)10-3-5-11(6-4-10)13(17)15-8-7-12(14)16/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyKOAPSDBZJGHWBY-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.14
Rot. Bonds5

About N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide

N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 59611651) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
PubChem CID59611651
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)C1C=CC(C(=O)NCCC(N)=O)=CC1
InChIInChI=1S/C13H20N2O2/c1-9(2)10-3-5-11(6-4-10)13(17)15-8-7-12(14)16/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyKOAPSDBZJGHWBY-UHFFFAOYSA-N
XLogP1.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide (CID 59611651) is N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide is CC(C)C1C=CC(C(=O)NCCC(N)=O)=CC1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KOAPSDBZJGHWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)10-3-5-11(6-4-10)13(17)15-8-7-12(14)16/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide?
N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 236.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 59611651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).