N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C20H31ClN2O2 — CID 119498452

IUPACN-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCOc1cccc(CC2(C(=O)NCCC(C)N)CC3CCC2C3)c1.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-14(21)8-9-22-19(23)20(13-16-6-7-17(20)10-16)12-15-4-3-5-18(11-15)24-2;/h3-5,11,14,16-17H,6-10,12-13,21H2,1-2H3,(H,22,23);1H
InChIKeyIEKARNJTFPFSJZ-UHFFFAOYSA-N
MW366.93 g/mol
LogP3.32
Rot. Bonds7

About N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119498452) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119498452
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC NameN-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCOc1cccc(CC2(C(=O)NCCC(C)N)CC3CCC2C3)c1.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-14(21)8-9-22-19(23)20(13-16-6-7-17(20)10-16)12-15-4-3-5-18(11-15)24-2;/h3-5,11,14,16-17H,6-10,12-13,21H2,1-2H3,(H,22,23);1H
InChIKeyIEKARNJTFPFSJZ-UHFFFAOYSA-N
XLogP3.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S)-2-[[2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid
CID 119942718
(3-aminopiperidin-1-yl)-[2-[(3-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanone;hydrochloride
CID 119380637
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(3-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanone;hydrochloride
CID 120814897
N-(3-aminobutyl)-2-[(3-methoxyphenyl)methoxy]propanamide;hydrochloride
CID 119497040
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
1-amino-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119711038
(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98775630
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119678228
N-[(2-methoxy-2-adamantyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 90624100
2-benzyl-N-[1-(1,2,4-oxadiazol-3-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 132971237
1-amino-N-[3-(3-methoxyphenyl)propyl]cyclopropane-1-carboxamide
CID 119772031
N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55898161

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119498452) is N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is COc1cccc(CC2(C(=O)NCCC(C)N)CC3CCC2C3)c1.Cl.
What is the InChIKey of N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is IEKARNJTFPFSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.ClH/c1-14(21)8-9-22-19(23)20(13-16-6-7-17(20)10-16)12-15-4-3-5-18(11-15)24-2;/h3-5,11,14,16-17H,6-10,12-13,21H2,1-2H3,(H,22,23);1H.
What are the key properties of N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 366.93 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-[(3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119498452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).