N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride

C22H31Cl2N3 — CID 171287705

IUPACN-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride
SMILESCl.Cl.c1ccc(CNc2ccc([C@@H](C3CCC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C22H29N3.2ClH/c1-2-5-18(6-3-1)17-24-21-11-9-20(10-12-21)22(19-7-4-8-19)25-15-13-23-14-16-25;;/h1-3,5-6,9-12,19,22-24H,4,7-8,13-17H2;2*1H/t22-;;/m1../s1
InChIKeyODVOJEMOYIKVAY-GJICFQLNSA-N
MW408.42 g/mol
LogP4.89
Rot. Bonds6

About N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride

N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride (PubChem CID 171287705) has the molecular formula C22H31Cl2N3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride
PubChem CID171287705
Molecular FormulaC22H31Cl2N3
Molecular Weight408.42 g/mol
Exact Mass407.19
IUPAC NameN-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride
SMILESCl.Cl.c1ccc(CNc2ccc([C@@H](C3CCC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C22H29N3.2ClH/c1-2-5-18(6-3-1)17-24-21-11-9-20(10-12-21)22(19-7-4-8-19)25-15-13-23-14-16-25;;/h1-3,5-6,9-12,19,22-24H,4,7-8,13-17H2;2*1H/t22-;;/m1../s1
InChIKeyODVOJEMOYIKVAY-GJICFQLNSA-N
XLogP4.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287703
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171275095
N-benzyl-4-[(1R)-1-piperazin-1-ylethyl]aniline
CID 171287688
(2S)-2-[4-(benzylamino)phenyl]-2-piperazin-1-ylethanol
CID 171182941
1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine
CID 171279707
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305909
N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline
CID 171275088
N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171308846
1-[(S)-(4-tert-butylphenyl)-cyclobutylmethyl]piperazine
CID 95488327
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171305908
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171285182

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The IUPAC name of N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride (CID 171287705) is N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride.
What is the SMILES notation for N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The canonical SMILES for N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride is Cl.Cl.c1ccc(CNc2ccc([C@@H](C3CCC3)N3CCNCC3)cc2)cc1.
What is the InChIKey of N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride?
The InChIKey is ODVOJEMOYIKVAY-GJICFQLNSA-N. The full InChI is InChI=1S/C22H29N3.2ClH/c1-2-5-18(6-3-1)17-24-21-11-9-20(10-12-21)22(19-7-4-8-19)25-15-13-23-14-16-25;;/h1-3,5-6,9-12,19,22-24H,4,7-8,13-17H2;2*1H/t22-;;/m1../s1.
What are the key properties of N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride?
N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride has a molecular weight of 408.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride is sourced from PubChem (CID 171287705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).