N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride

C16H26Cl2N2O3 — CID 120508088

IUPACN-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride
SMILESCOc1cc(C(=O)N[C@@H](C)CN)cc(Cl)c1OCCC(C)C.Cl
InChIInChI=1S/C16H25ClN2O3.ClH/c1-10(2)5-6-22-15-13(17)7-12(8-14(15)21-4)16(20)19-11(3)9-18;/h7-8,10-11H,5-6,9,18H2,1-4H3,(H,19,20);1H/t11-;/m0./s1
InChIKeyKLGRWRSTEUEYMD-MERQFXBCSA-N
MW365.30 g/mol
LogP3.27
Rot. Bonds8

About N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride (PubChem CID 120508088) has the molecular formula C16H26Cl2N2O3 and a molecular weight of 365.30 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride
PubChem CID120508088
Molecular FormulaC16H26Cl2N2O3
Molecular Weight365.30 g/mol
Exact Mass364.13
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride
SMILESCOc1cc(C(=O)N[C@@H](C)CN)cc(Cl)c1OCCC(C)C.Cl
InChIInChI=1S/C16H25ClN2O3.ClH/c1-10(2)5-6-22-15-13(17)7-12(8-14(15)21-4)16(20)19-11(3)9-18;/h7-8,10-11H,5-6,9,18H2,1-4H3,(H,19,20);1H/t11-;/m0./s1
InChIKeyKLGRWRSTEUEYMD-MERQFXBCSA-N
XLogP3.27
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-ethoxy-4-propoxybenzamide;hydrochloride
CID 120506829
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 120505097
3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249590
3-chloro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzamide
CID 43419055
3-chloro-5-methoxy-N-(2-methoxy-5-methylphenyl)-4-(3-methylbutoxy)benzamide
CID 26414165
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide
CID 55521138
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-(2-methylphenyl)benzamide
CID 27167034
N-(5-amino-2-methylphenyl)-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide
CID 120568985
N-(2-amino-5-methoxyphenyl)-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide
CID 119421506
3-chloro-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 60597223
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 31288260
3-chloro-N-[2-(4-fluorophenyl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 18268789

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride (CID 120508088) is N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride is COc1cc(C(=O)N[C@@H](C)CN)cc(Cl)c1OCCC(C)C.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride?
The InChIKey is KLGRWRSTEUEYMD-MERQFXBCSA-N. The full InChI is InChI=1S/C16H25ClN2O3.ClH/c1-10(2)5-6-22-15-13(17)7-12(8-14(15)21-4)16(20)19-11(3)9-18;/h7-8,10-11H,5-6,9,18H2,1-4H3,(H,19,20);1H/t11-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride has a molecular weight of 365.30 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride is sourced from PubChem (CID 120508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).