3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C20H31ClN2O3 — CID 119786388

IUPAC3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCCOc1cc(CCCNC(=O)C2C3CCC(C3)C2N)ccc1OC.Cl
InChIInChI=1S/C20H30N2O3.ClH/c1-3-25-17-11-13(6-9-16(17)24-2)5-4-10-22-20(23)18-14-7-8-15(12-14)19(18)21;/h6,9,11,14-15,18-19H,3-5,7-8,10,12,21H2,1-2H3,(H,22,23);1H
InChIKeyRHNYDSAYWHXWTC-UHFFFAOYSA-N
MW382.93 g/mol
LogP2.94
Rot. Bonds8

About 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119786388) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119786388
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Name3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCCOc1cc(CCCNC(=O)C2C3CCC(C3)C2N)ccc1OC.Cl
InChIInChI=1S/C20H30N2O3.ClH/c1-3-25-17-11-13(6-9-16(17)24-2)5-4-10-22-20(23)18-14-7-8-15(12-14)19(18)21;/h6,9,11,14-15,18-19H,3-5,7-8,10,12,21H2,1-2H3,(H,22,23);1H
InChIKeyRHNYDSAYWHXWTC-UHFFFAOYSA-N
XLogP2.94
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119677375
3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119786390
cis-(1S,2R)-2-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125150507
N-[3-(3-ethoxy-4-methoxyphenyl)propyl]oxetane-2-carboxamide
CID 75392355
3-amino-N-[2-(2-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119772874
3-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119774714
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
N-[3-(3-ethoxy-4-methoxyphenyl)propyl]morpholine-2-carboxamide;hydrochloride
CID 119786416
5-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylbenzamide;hydrochloride
CID 120633106
3-amino-N-[2-(2,4,6-trimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119778877
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119786388) is 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is CCOc1cc(CCCNC(=O)C2C3CCC(C3)C2N)ccc1OC.Cl.
What is the InChIKey of 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is RHNYDSAYWHXWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.ClH/c1-3-25-17-11-13(6-9-16(17)24-2)5-4-10-22-20(23)18-14-7-8-15(12-14)19(18)21;/h6,9,11,14-15,18-19H,3-5,7-8,10,12,21H2,1-2H3,(H,22,23);1H.
What are the key properties of 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 382.93 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119786388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).