N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride

C19H26Cl3N3O2 — CID 119610483

IUPACN-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H24ClN3O2.2ClH/c20-15-7-5-13(6-8-15)17-12-22-19(25-17)10-9-18(24)23-16-4-2-1-3-14(16)11-21;;/h5-8,12,14,16H,1-4,9-11,21H2,(H,23,24);2*1H
InChIKeyBQDVNJHKLAPSAW-UHFFFAOYSA-N
MW434.80 g/mol
LogP4.40
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride (PubChem CID 119610483) has the molecular formula C19H26Cl3N3O2 and a molecular weight of 434.80 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
PubChem CID119610483
Molecular FormulaC19H26Cl3N3O2
Molecular Weight434.80 g/mol
Exact Mass433.11
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
SMILESCl.Cl.NCC1CCCCC1NC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H24ClN3O2.2ClH/c20-15-7-5-13(6-8-15)17-12-22-19(25-17)10-9-18(24)23-16-4-2-1-3-14(16)11-21;;/h5-8,12,14,16H,1-4,9-11,21H2,(H,23,24);2*1H
InChIKeyBQDVNJHKLAPSAW-UHFFFAOYSA-N
XLogP4.40
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(cyclohexylamino)-3-oxopropyl]propanamide
CID 55951696
cis-(1S,3R)-3-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120675943
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
CID 119620079
N-(2-methylcyclohexyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 24640348
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119632342
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methoxypropanamide
CID 33103614
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride
CID 120945476
N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 119610524
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 55572146
N-[2-(aminomethyl)cyclopentyl]-3-(2,4-dichlorophenyl)propanamide
CID 119604389
2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546374
N-(3-amino-2-methylpropyl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 119995343

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride (CID 119610483) is N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride is Cl.Cl.NCC1CCCCC1NC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride?
The InChIKey is BQDVNJHKLAPSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2.2ClH/c20-15-7-5-13(6-8-15)17-12-22-19(25-17)10-9-18(24)23-16-4-2-1-3-14(16)11-21;;/h5-8,12,14,16H,1-4,9-11,21H2,(H,23,24);2*1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride has a molecular weight of 434.80 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride is sourced from PubChem (CID 119610483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).