2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide

C16H21N3O2 — CID 162654807

IUPAC2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
SMILESCNC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C16H21N3O2/c1-17-14(20)9-18-16(21)19-15-12-6-2-4-10(12)8-11-5-3-7-13(11)15/h8H,2-7,9H2,1H3,(H,17,20)(H2,18,19,21)
InChIKeyXFMOJGUPFIGRKI-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.53
Rot. Bonds3

About 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide

2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide (PubChem CID 162654807) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide.

Molecular Properties

Compound Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
PubChem CID162654807
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
SMILESCNC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C16H21N3O2/c1-17-14(20)9-18-16(21)19-15-12-6-2-4-10(12)8-11-5-3-7-13(11)15/h8H,2-7,9H2,1H3,(H,17,20)(H2,18,19,21)
InChIKeyXFMOJGUPFIGRKI-UHFFFAOYSA-N
XLogP1.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-morpholin-4-ylacetamide
CID 3069954
N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
1-[(3,4-diethyl-6-oxo-1H-pyridazin-5-yl)methyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 166212514
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
N-acetyl-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529593
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
CID 153403844
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide?
The IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide (CID 162654807) is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide.
What is the SMILES notation for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide?
The canonical SMILES for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide is CNC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide?
The InChIKey is XFMOJGUPFIGRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-17-14(20)9-18-16(21)19-15-12-6-2-4-10(12)8-11-5-3-7-13(11)15/h8H,2-7,9H2,1H3,(H,17,20)(H2,18,19,21).
What are the key properties of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide?
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide has a molecular weight of 287.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide is sourced from PubChem (CID 162654807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).