N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride

C23H29ClN4O — CID 120884493

IUPACN-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
SMILESCc1cc(C)n(Cc2cccc(C(=O)N(CCN)CCc3ccccc3)c2)n1.Cl
InChIInChI=1S/C23H28N4O.ClH/c1-18-15-19(2)27(25-18)17-21-9-6-10-22(16-21)23(28)26(14-12-24)13-11-20-7-4-3-5-8-20;/h3-10,15-16H,11-14,17,24H2,1-2H3;1H
InChIKeyQSFNMQSNZKDHAK-UHFFFAOYSA-N
MW412.97 g/mol
LogP3.61
Rot. Bonds8

About N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride

N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride (PubChem CID 120884493) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
PubChem CID120884493
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC NameN-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
SMILESCc1cc(C)n(Cc2cccc(C(=O)N(CCN)CCc3ccccc3)c2)n1.Cl
InChIInChI=1S/C23H28N4O.ClH/c1-18-15-19(2)27(25-18)17-21-9-6-10-22(16-21)23(28)26(14-12-24)13-11-20-7-4-3-5-8-20;/h3-10,15-16H,11-14,17,24H2,1-2H3;1H
InChIKeyQSFNMQSNZKDHAK-UHFFFAOYSA-N
XLogP3.61
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N,N-bis(2-methoxyethyl)benzamide
CID 56822003
N-(2-aminoethyl)-3-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)benzamide;dihydrochloride
CID 120884829
3-N-(2-aminoethyl)-1-N,1-N-dimethyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120885749
N-(3-amino-2,2-dimethylpropyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119654017
N-[2-(dimethylamino)-2-oxoethyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
CID 51102355
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide
CID 111695849
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
CID 19456365
N-(2-aminoethyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884917
3-N-(2-aminoethyl)-1-N-(2,2-dimethylpropyl)-1-N-methyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120886411
4-acetyl-N-(2-aminoethyl)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120885633
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347603
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454310

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride (CID 120884493) is N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride is Cc1cc(C)n(Cc2cccc(C(=O)N(CCN)CCc3ccccc3)c2)n1.Cl.
What is the InChIKey of N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The InChIKey is QSFNMQSNZKDHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.ClH/c1-18-15-19(2)27(25-18)17-21-9-6-10-22(16-21)23(28)26(14-12-24)13-11-20-7-4-3-5-8-20;/h3-10,15-16H,11-14,17,24H2,1-2H3;1H.
What are the key properties of N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride?
N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride has a molecular weight of 412.97 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride is sourced from PubChem (CID 120884493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).