N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride

C21H30Cl2N6 — CID 154895189

IUPACN,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride
SMILESCc1ccccc1C(Cn1ccnc1-c1cc2n(n1)CCCNC2)N(C)C.Cl.Cl
InChIInChI=1S/C21H28N6.2ClH/c1-16-7-4-5-8-18(16)20(25(2)3)15-26-12-10-23-21(26)19-13-17-14-22-9-6-11-27(17)24-19;;/h4-5,7-8,10,12-13,20,22H,6,9,11,14-15H2,1-3H3;2*1H
InChIKeyAMYGRBLIIYPJIP-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.69
Rot. Bonds5

About N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride

N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride (PubChem CID 154895189) has the molecular formula C21H30Cl2N6 and a molecular weight of 437.42 g/mol. Its IUPAC name is N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride
PubChem CID154895189
Molecular FormulaC21H30Cl2N6
Molecular Weight437.42 g/mol
Exact Mass436.19
IUPAC NameN,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride
SMILESCc1ccccc1C(Cn1ccnc1-c1cc2n(n1)CCCNC2)N(C)C.Cl.Cl
InChIInChI=1S/C21H28N6.2ClH/c1-16-7-4-5-8-18(16)20(25(2)3)15-26-12-10-23-21(26)19-13-17-14-22-9-6-11-27(17)24-19;;/h4-5,7-8,10,12-13,20,22H,6,9,11,14-15H2,1-3H3;2*1H
InChIKeyAMYGRBLIIYPJIP-UHFFFAOYSA-N
XLogP3.69
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154894352
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70768659
2-[1-[2-(4-methylpiperazin-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56910958
2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154893169
4-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]phenol
CID 56910784
5-(2-methylpropyl)-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2-oxazole;hydrochloride
CID 154893385
(2R)-1-phenoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]propan-2-ol
CID 95889436
5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 154893561
3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]pyrrolidin-3-ol;dihydrochloride
CID 163334095
2-[1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154893410
2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 78084607
2-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95897586

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride?
The IUPAC name of N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride (CID 154895189) is N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride?
The canonical SMILES for N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride is Cc1ccccc1C(Cn1ccnc1-c1cc2n(n1)CCCNC2)N(C)C.Cl.Cl.
What is the InChIKey of N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride?
The InChIKey is AMYGRBLIIYPJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6.2ClH/c1-16-7-4-5-8-18(16)20(25(2)3)15-26-12-10-23-21(26)19-13-17-14-22-9-6-11-27(17)24-19;;/h4-5,7-8,10,12-13,20,22H,6,9,11,14-15H2,1-3H3;2*1H.
What are the key properties of N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride?
N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride has a molecular weight of 437.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 154895189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).