diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium

C19H29N2O+ — CID 6947938

IUPACdiethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium
SMILESCC[NH+](CC)[C@@H](C)C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C19H28N2O/c1-4-21(5-2)13(3)19(22)20-18-16-10-6-8-14(16)12-15-9-7-11-17(15)18/h12-13H,4-11H2,1-3H3,(H,20,22)/p+1/t13-/m0/s1
InChIKeyAHWONPJLHQVHGO-ZDUSSCGKSA-O
MW301.45 g/mol
LogP1.92
Rot. Bonds5

About diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium

diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium (PubChem CID 6947938) has the molecular formula C19H29N2O+ and a molecular weight of 301.45 g/mol. Its IUPAC name is diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Namediethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium
PubChem CID6947938
Molecular FormulaC19H29N2O+
Molecular Weight301.45 g/mol
Exact Mass301.23
IUPAC Namediethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium
SMILESCC[NH+](CC)[C@@H](C)C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C19H28N2O/c1-4-21(5-2)13(3)19(22)20-18-16-10-6-8-14(16)12-15-9-7-11-17(15)18/h12-13H,4-11H2,1-3H3,(H,20,22)/p+1/t13-/m0/s1
InChIKeyAHWONPJLHQVHGO-ZDUSSCGKSA-O
XLogP1.92
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide;hydrochloride
CID 3069966
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
2-(4-chloropyrazol-1-yl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide
CID 175033378
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-methylpent-1-enyl]sulfonylurea
CID 155007218
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
CID 158499287
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807
CID 174088147
CID 174088147
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid
CID 175028967
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
CID 158937407

Frequently Asked Questions

What is the IUPAC name of diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium (CID 6947938) is diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium is CC[NH+](CC)[C@@H](C)C(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is AHWONPJLHQVHGO-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H28N2O/c1-4-21(5-2)13(3)19(22)20-18-16-10-6-8-14(16)12-15-9-7-11-17(15)18/h12-13H,4-11H2,1-3H3,(H,20,22)/p+1/t13-/m0/s1.
What are the key properties of diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium?
diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 301.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 6947938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).