N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride

C19H32Cl2N4O3 — CID 120503890

IUPACN-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride
SMILESCOc1ccc(C(=O)NCCN2CCN(C(=O)C(C)C(C)N)CC2)cc1.Cl.Cl
InChIInChI=1S/C19H30N4O3.2ClH/c1-14(15(2)20)19(25)23-12-10-22(11-13-23)9-8-21-18(24)16-4-6-17(26-3)7-5-16;;/h4-7,14-15H,8-13,20H2,1-3H3,(H,21,24);2*1H
InChIKeyWKYGMKVQKIRFQQ-UHFFFAOYSA-N
MW435.40 g/mol
LogP1.40
Rot. Bonds7

About N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride

N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride (PubChem CID 120503890) has the molecular formula C19H32Cl2N4O3 and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride
PubChem CID120503890
Molecular FormulaC19H32Cl2N4O3
Molecular Weight435.40 g/mol
Exact Mass434.19
IUPAC NameN-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride
SMILESCOc1ccc(C(=O)NCCN2CCN(C(=O)C(C)C(C)N)CC2)cc1.Cl.Cl
InChIInChI=1S/C19H30N4O3.2ClH/c1-14(15(2)20)19(25)23-12-10-22(11-13-23)9-8-21-18(24)16-4-6-17(26-3)7-5-16;;/h4-7,14-15H,8-13,20H2,1-3H3,(H,21,24);2*1H
InChIKeyWKYGMKVQKIRFQQ-UHFFFAOYSA-N
XLogP1.40
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)ethyl]benzamide
CID 29207362
4-methoxy-N-[2-[4-[2-(2-methoxyethylamino)acetyl]piperazin-1-yl]ethyl]benzamide
CID 119883434
4-methoxy-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 41136027
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41135956
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207413
4-methoxy-N-[2-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 122081559
N-[2-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207412
N-[2-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41136212
4-fluoro-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzamide
CID 29200089
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
[2-[4-[2-[(4-methoxybenzoyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
CID 41136272

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride?
The IUPAC name of N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride (CID 120503890) is N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride.
What is the SMILES notation for N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride?
The canonical SMILES for N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride is COc1ccc(C(=O)NCCN2CCN(C(=O)C(C)C(C)N)CC2)cc1.Cl.Cl.
What is the InChIKey of N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride?
The InChIKey is WKYGMKVQKIRFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.2ClH/c1-14(15(2)20)19(25)23-12-10-22(11-13-23)9-8-21-18(24)16-4-6-17(26-3)7-5-16;;/h4-7,14-15H,8-13,20H2,1-3H3,(H,21,24);2*1H.
What are the key properties of N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride?
N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride has a molecular weight of 435.40 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide;dihydrochloride is sourced from PubChem (CID 120503890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).