4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride

C20H31ClN2O2S — CID 120933844

IUPAC4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)Nc2cccc(CSC3CCCCC3)c2)CCOCC1
InChIInChI=1S/C20H30N2O2S.ClH/c21-15-20(9-11-24-12-10-20)19(23)22-17-6-4-5-16(13-17)14-25-18-7-2-1-3-8-18;/h4-6,13,18H,1-3,7-12,14-15,21H2,(H,22,23);1H
InChIKeyQWBXKHWJZHNBJL-UHFFFAOYSA-N
MW399.00 g/mol
LogP4.37
Rot. Bonds6

About 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120933844) has the molecular formula C20H31ClN2O2S and a molecular weight of 399.00 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
PubChem CID120933844
Molecular FormulaC20H31ClN2O2S
Molecular Weight399.00 g/mol
Exact Mass398.18
IUPAC Name4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)Nc2cccc(CSC3CCCCC3)c2)CCOCC1
InChIInChI=1S/C20H30N2O2S.ClH/c21-15-20(9-11-24-12-10-20)19(23)22-17-6-4-5-16(13-17)14-25-18-7-2-1-3-8-18;/h4-6,13,18H,1-3,7-12,14-15,21H2,(H,22,23);1H
InChIKeyQWBXKHWJZHNBJL-UHFFFAOYSA-N
XLogP4.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.00
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119329252
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119333538
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120939593
4-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]butanamide
CID 119333559
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
CID 119329248
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120942112
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride (CID 120933844) is 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride is Cl.NCC1(C(=O)Nc2cccc(CSC3CCCCC3)c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is QWBXKHWJZHNBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S.ClH/c21-15-20(9-11-24-12-10-20)19(23)22-17-6-4-5-16(13-17)14-25-18-7-2-1-3-8-18;/h4-6,13,18H,1-3,7-12,14-15,21H2,(H,22,23);1H.
What are the key properties of 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 399.00 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120933844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).