3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride

C21H35ClN4O2 — CID 119458641

IUPAC3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride
SMILESCl.O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)NC1CC2CCC(C1)N2
InChIInChI=1S/C21H34N4O2.ClH/c26-19(24-18-8-16-1-2-17(9-18)23-16)3-4-22-20(27)25-21-10-13-5-14(11-21)7-15(6-13)12-21;/h13-18,23H,1-12H2,(H,24,26)(H2,22,25,27);1H
InChIKeyBQJYEPOHQVNPCL-UHFFFAOYSA-N
MW410.99 g/mol
LogP2.47
Rot. Bonds5

About 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride

3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride (PubChem CID 119458641) has the molecular formula C21H35ClN4O2 and a molecular weight of 410.99 g/mol. Its IUPAC name is 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride
PubChem CID119458641
Molecular FormulaC21H35ClN4O2
Molecular Weight410.99 g/mol
Exact Mass410.24
IUPAC Name3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride
SMILESCl.O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)NC1CC2CCC(C1)N2
InChIInChI=1S/C21H34N4O2.ClH/c26-19(24-18-8-16-1-2-17(9-18)23-16)3-4-22-20(27)25-21-10-13-5-14(11-21)7-15(6-13)12-21;/h13-18,23H,1-12H2,(H,24,26)(H2,22,25,27);1H
InChIKeyBQJYEPOHQVNPCL-UHFFFAOYSA-N
XLogP2.47
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride?
The IUPAC name of 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride (CID 119458641) is 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride is Cl.O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)NC1CC2CCC(C1)N2.
What is the InChIKey of 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride?
The InChIKey is BQJYEPOHQVNPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.ClH/c26-19(24-18-8-16-1-2-17(9-18)23-16)3-4-22-20(27)25-21-10-13-5-14(11-21)7-15(6-13)12-21;/h13-18,23H,1-12H2,(H,24,26)(H2,22,25,27);1H.
What are the key properties of 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride?
3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride has a molecular weight of 410.99 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 119458641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).