4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride

C18H32Cl2N4O2 — CID 119827857

IUPAC4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)C)cc1.Cl.Cl
InChIInChI=1S/C18H30N4O2.2ClH/c1-5-22(6-2)12-11-20-17(23)14-7-9-15(10-8-14)21-18(24)16(19)13(3)4;;/h7-10,13,16H,5-6,11-12,19H2,1-4H3,(H,20,23)(H,21,24);2*1H/t16-;;/m0../s1
InChIKeyHATWHXNMXAENHT-SQKCAUCHSA-N
MW407.39 g/mol
LogP2.52
Rot. Bonds9

About 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride

4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride (PubChem CID 119827857) has the molecular formula C18H32Cl2N4O2 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
PubChem CID119827857
Molecular FormulaC18H32Cl2N4O2
Molecular Weight407.39 g/mol
Exact Mass406.19
IUPAC Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)C)cc1.Cl.Cl
InChIInChI=1S/C18H30N4O2.2ClH/c1-5-22(6-2)12-11-20-17(23)14-7-9-15(10-8-14)21-18(24)16(19)13(3)4;;/h7-10,13,16H,5-6,11-12,19H2,1-4H3,(H,20,23)(H,21,24);2*1H/t16-;;/m0../s1
InChIKeyHATWHXNMXAENHT-SQKCAUCHSA-N
XLogP2.52
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-amino-2-(4-methylphenyl)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 120669281
4-[(2-amino-3-phenylpropanoyl)amino]-N-[2-(diethylamino)ethyl]benzamide
CID 119827831
methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
CID 119277502
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
4-[(1-aminocyclopropanecarbonyl)amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119827819
N-[2-(diethylamino)ethyl]-4-[2-(4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 17229797
4-[[(2R)-2-aminopropanoyl]amino]-N-propylbenzamide;hydrochloride
CID 119297917
4-amino-N-[2-(diethylamino)ethyl]benzamide;copper;hydrochloride
CID 70426685
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-methylbenzamide
CID 79011407
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-phenylbenzamide
CID 17229715
N-[2-(diethylamino)ethyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 4677770

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride?
The IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride (CID 119827857) is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride is CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H](N)C(C)C)cc1.Cl.Cl.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride?
The InChIKey is HATWHXNMXAENHT-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H30N4O2.2ClH/c1-5-22(6-2)12-11-20-17(23)14-7-9-15(10-8-14)21-18(24)16(19)13(3)4;;/h7-10,13,16H,5-6,11-12,19H2,1-4H3,(H,20,23)(H,21,24);2*1H/t16-;;/m0../s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride?
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride has a molecular weight of 407.39 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride is sourced from PubChem (CID 119827857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).