1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea

C17H29N3O2 — CID 66794459

IUPAC1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C17H29N3O2/c1-17(2,3)19-16(22)18-11-10-15(21)20-12-6-8-13-7-4-5-9-14(13)20/h9,13H,4-8,10-12H2,1-3H3,(H2,18,19,22)
InChIKeyKXSFZFCIBCYRAQ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.78
Rot. Bonds3

About 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea

1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea (PubChem CID 66794459) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea
PubChem CID66794459
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C17H29N3O2/c1-17(2,3)19-16(22)18-11-10-15(21)20-12-6-8-13-7-4-5-9-14(13)20/h9,13H,4-8,10-12H2,1-3H3,(H2,18,19,22)
InChIKeyKXSFZFCIBCYRAQ-UHFFFAOYSA-N
XLogP2.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea?
The IUPAC name of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea (CID 66794459) is 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea.
What is the SMILES notation for 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea?
The canonical SMILES for 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea is CC(C)(C)NC(=O)NCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea?
The InChIKey is KXSFZFCIBCYRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-17(2,3)19-16(22)18-11-10-15(21)20-12-6-8-13-7-4-5-9-14(13)20/h9,13H,4-8,10-12H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea?
1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea has a molecular weight of 307.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea is sourced from PubChem (CID 66794459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).