3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

C21H34Cl2N4O2 — CID 119827836

IUPAC3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2N)cc1.Cl.Cl
InChIInChI=1S/C21H32N4O2.2ClH/c1-3-25(4-2)12-11-23-20(26)14-7-9-17(10-8-14)24-21(27)18-15-5-6-16(13-15)19(18)22;;/h7-10,15-16,18-19H,3-6,11-13,22H2,1-2H3,(H,23,26)(H,24,27);2*1H
InChIKeyIVYVWOALWMAQSL-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.91
Rot. Bonds8

About 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (PubChem CID 119827836) has the molecular formula C21H34Cl2N4O2 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
PubChem CID119827836
Molecular FormulaC21H34Cl2N4O2
Molecular Weight445.44 g/mol
Exact Mass444.21
IUPAC Name3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2N)cc1.Cl.Cl
InChIInChI=1S/C21H32N4O2.2ClH/c1-3-25(4-2)12-11-23-20(26)14-7-9-17(10-8-14)24-21(27)18-15-5-6-16(13-15)19(18)22;;/h7-10,15-16,18-19H,3-6,11-13,22H2,1-2H3,(H,23,26)(H,24,27);2*1H
InChIKeyIVYVWOALWMAQSL-UHFFFAOYSA-N
XLogP2.91
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[4-(ethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119714116
3-amino-N-[4-(prop-2-enylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119740941
3-amino-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119726164
3-amino-N-[4-(dimethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119684897
3-amino-N-[4-(phenylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119756435
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 119827871
ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate
CID 119806763
4-[(1-aminocyclopropanecarbonyl)amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119827819
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
4-[(2-amino-2-methylpropanoyl)amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119827825
N-[2-(diethylamino)ethyl]-4-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]benzamide
CID 84569140
3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119742025

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (CID 119827836) is 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is CCN(CC)CCNC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2N)cc1.Cl.Cl.
What is the InChIKey of 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The InChIKey is IVYVWOALWMAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.2ClH/c1-3-25(4-2)12-11-23-20(26)14-7-9-17(10-8-14)24-21(27)18-15-5-6-16(13-15)19(18)22;;/h7-10,15-16,18-19H,3-6,11-13,22H2,1-2H3,(H,23,26)(H,24,27);2*1H.
What are the key properties of 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride has a molecular weight of 445.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119827836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).