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

C16H27N3O2 — CID 66794269

IUPAC1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C16H27N3O2/c1-12(2)18-16(21)17-10-9-15(20)19-11-5-7-13-6-3-4-8-14(13)19/h8,12-13H,3-7,9-11H2,1-2H3,(H2,17,18,21)
InChIKeyGWDHAHKRGSMCGF-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.39
Rot. Bonds4

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

1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea (PubChem CID 66794269) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea
PubChem CID66794269
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C16H27N3O2/c1-12(2)18-16(21)17-10-9-15(20)19-11-5-7-13-6-3-4-8-14(13)19/h8,12-13H,3-7,9-11H2,1-2H3,(H2,17,18,21)
InChIKeyGWDHAHKRGSMCGF-UHFFFAOYSA-N
XLogP2.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-propan-2-ylurea?
The IUPAC name of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea (CID 66794269) is 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea is CC(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-propan-2-ylurea?
The InChIKey is GWDHAHKRGSMCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(2)18-16(21)17-10-9-15(20)19-11-5-7-13-6-3-4-8-14(13)19/h8,12-13H,3-7,9-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea?
1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea has a molecular weight of 293.41 g/mol, XLogP of 2.39, 4 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-propan-2-ylurea is sourced from PubChem (CID 66794269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).