3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride

C20H29ClN2O2 — CID 118304183

IUPAC3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)NC2CCOCC2)cc1[C@@H]1C[C@H]1NCC1CC1.Cl
InChIInChI=1S/C20H28N2O2.ClH/c1-13-2-5-15(20(23)22-16-6-8-24-9-7-16)10-17(13)18-11-19(18)21-12-14-3-4-14;/h2,5,10,14,16,18-19,21H,3-4,6-9,11-12H2,1H3,(H,22,23);1H/t18-,19+;/m0./s1
InChIKeyBITYRSAXMGRTOP-GRTNUQQKSA-N
MW364.92 g/mol
LogP3.18
Rot. Bonds6

About 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride

3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride (PubChem CID 118304183) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride
PubChem CID118304183
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)NC2CCOCC2)cc1[C@@H]1C[C@H]1NCC1CC1.Cl
InChIInChI=1S/C20H28N2O2.ClH/c1-13-2-5-15(20(23)22-16-6-8-24-9-7-16)10-17(13)18-11-19(18)21-12-14-3-4-14;/h2,5,10,14,16,18-19,21H,3-4,6-9,11-12H2,1H3,(H,22,23);1H/t18-,19+;/m0./s1
InChIKeyBITYRSAXMGRTOP-GRTNUQQKSA-N
XLogP3.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(oxan-4-yl)thiophene-2-carboxamide;hydrochloride
CID 118432865
5-[2-(cyclopropylmethylamino)cyclopropyl]-2-methyl-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride
CID 118433146
N-cyclopentyl-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide
CID 118433180
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304264
4-methyl-N-(oxolan-3-yl)-3-piperidin-4-ylbenzamide;hydrochloride
CID 171361833
3-bromo-4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 79462678
N-cyclopentyl-5-[2-(cyclopropylmethylamino)cyclopropyl]thiophene-3-carboxamide
CID 118432933
3-[2-(cyclopropylmethylamino)cyclopropyl]-4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 118304346
N-(cyclopropylmethyl)-2-(2,4-dimethylphenyl)cyclopropan-1-amine
CID 135160107
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide
CID 118432877
5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride
CID 118433325
5-amino-2-methyl-N-[4-(oxan-4-ylcarbamoyl)phenyl]benzamide;hydrochloride
CID 120637133

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride?
The IUPAC name of 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride (CID 118304183) is 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride?
The canonical SMILES for 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride is Cc1ccc(C(=O)NC2CCOCC2)cc1[C@@H]1C[C@H]1NCC1CC1.Cl.
What is the InChIKey of 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride?
The InChIKey is BITYRSAXMGRTOP-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H28N2O2.ClH/c1-13-2-5-15(20(23)22-16-6-8-24-9-7-16)10-17(13)18-11-19(18)21-12-14-3-4-14;/h2,5,10,14,16,18-19,21H,3-4,6-9,11-12H2,1H3,(H,22,23);1H/t18-,19+;/m0./s1.
What are the key properties of 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride?
3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride has a molecular weight of 364.92 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-4-methyl-N-(oxan-4-yl)benzamide;hydrochloride is sourced from PubChem (CID 118304183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).