N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

C24H30ClN3O2 — CID 119459009

IUPACN-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)NC2CC3CCC(C2)N3)c2ccccc2)cc1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-16-7-9-18(10-8-16)24(29)27-22(17-5-3-2-4-6-17)15-23(28)26-21-13-19-11-12-20(14-21)25-19;/h2-10,19-22,25H,11-15H2,1H3,(H,26,28)(H,27,29);1H
InChIKeyMZRSHMOSFZVLHA-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.68
Rot. Bonds6

About N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (PubChem CID 119459009) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
PubChem CID119459009
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)NC2CC3CCC(C2)N3)c2ccccc2)cc1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-16-7-9-18(10-8-16)24(29)27-22(17-5-3-2-4-6-17)15-23(28)26-21-13-19-11-12-20(14-21)25-19;/h2-10,19-22,25H,11-15H2,1H3,(H,26,28)(H,27,29);1H
InChIKeyMZRSHMOSFZVLHA-UHFFFAOYSA-N
XLogP3.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-3-phenylpentanamide
CID 119455463
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119638842
4-methyl-N-[3-[(2-methylpiperidin-3-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 120577601
N-[(1R)-3-(cycloheptylamino)-3-oxo-1-phenylpropyl]benzamide
CID 2547647
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
N-[(1S)-3-oxo-1-phenyl-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propyl]benzamide
CID 95271231
3-acetamido-N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-ethoxyphenyl)propanamide
CID 119456660
N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119998350
N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119567989
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-methylbenzoyl)benzamide
CID 119456900

Frequently Asked Questions

What is the IUPAC name of N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (CID 119459009) is N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NC(CC(=O)NC2CC3CCC(C2)N3)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The InChIKey is MZRSHMOSFZVLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.ClH/c1-16-7-9-18(10-8-16)24(29)27-22(17-5-3-2-4-6-17)15-23(28)26-21-13-19-11-12-20(14-21)25-19;/h2-10,19-22,25H,11-15H2,1H3,(H,26,28)(H,27,29);1H.
What are the key properties of N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 119459009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).