1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine

C22H35N5 — CID 77091747

IUPAC1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
SMILESCCn1cc(CN(C)Cc2cc(C)cc(CN3CCN(C)CC3)c2C)cn1
InChIInChI=1S/C22H35N5/c1-6-27-15-20(13-23-27)14-25(5)16-21-11-18(2)12-22(19(21)3)17-26-9-7-24(4)8-10-26/h11-13,15H,6-10,14,16-17H2,1-5H3
InChIKeySRTQBCMZJHUREH-UHFFFAOYSA-N
MW369.56 g/mol
LogP2.90
Rot. Bonds7

About 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine

1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine (PubChem CID 77091747) has the molecular formula C22H35N5 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
PubChem CID77091747
Molecular FormulaC22H35N5
Molecular Weight369.56 g/mol
Exact Mass369.29
IUPAC Name1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
SMILESCCn1cc(CN(C)Cc2cc(C)cc(CN3CCN(C)CC3)c2C)cn1
InChIInChI=1S/C22H35N5/c1-6-27-15-20(13-23-27)14-25(5)16-21-11-18(2)12-22(19(21)3)17-26-9-7-24(4)8-10-26/h11-13,15H,6-10,14,16-17H2,1-5H3
InChIKeySRTQBCMZJHUREH-UHFFFAOYSA-N
XLogP2.90
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine
CID 77089907
1-(3-chloro-5-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 77079167
1-(3-bromophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 22194310
3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 138003915
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]aniline
CID 62127965
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
CID 63388085
1-(1-ethylpyrazol-4-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methylmethanamine
CID 131942745
1-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine
CID 77084095
1-[[2,5-dimethyl-3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-methylpiperazine
CID 99928526
ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 55040533
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
CID 63336434

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine (CID 77091747) is 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine is CCn1cc(CN(C)Cc2cc(C)cc(CN3CCN(C)CC3)c2C)cn1.
What is the InChIKey of 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine?
The InChIKey is SRTQBCMZJHUREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5/c1-6-27-15-20(13-23-27)14-25(5)16-21-11-18(2)12-22(19(21)3)17-26-9-7-24(4)8-10-26/h11-13,15H,6-10,14,16-17H2,1-5H3.
What are the key properties of 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine?
1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine has a molecular weight of 369.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 77091747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).