1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide

C21H32BrN3O — CID 112823540

IUPAC1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide
SMILESCC(C)C(CNC(=O)C1(c2ccc(Br)cc2)CCC1)N1CCN(C)CC1
InChIInChI=1S/C21H32BrN3O/c1-16(2)19(25-13-11-24(3)12-14-25)15-23-20(26)21(9-4-10-21)17-5-7-18(22)8-6-17/h5-8,16,19H,4,9-15H2,1-3H3,(H,23,26)
InChIKeyANEGCSKNWPCCES-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.26
Rot. Bonds6

About 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide

1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide (PubChem CID 112823540) has the molecular formula C21H32BrN3O and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide
PubChem CID112823540
Molecular FormulaC21H32BrN3O
Molecular Weight422.41 g/mol
Exact Mass421.17
IUPAC Name1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide
SMILESCC(C)C(CNC(=O)C1(c2ccc(Br)cc2)CCC1)N1CCN(C)CC1
InChIInChI=1S/C21H32BrN3O/c1-16(2)19(25-13-11-24(3)12-14-25)15-23-20(26)21(9-4-10-21)17-5-7-18(22)8-6-17/h5-8,16,19H,4,9-15H2,1-3H3,(H,23,26)
InChIKeyANEGCSKNWPCCES-UHFFFAOYSA-N
XLogP3.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-(2-hydroxypropyl)cyclobutane-1-carboxamide
CID 78855875
1-(4-bromophenyl)-N-[2-(methylamino)propyl]cyclopentane-1-carboxamide
CID 120830481
1-(4-fluorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)cyclopropane-1-carboxamide
CID 134003398
N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 51943526
4-(4-chlorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)oxane-4-carboxamide
CID 46978034
1-(4-bromophenyl)-N-(2-ethylbutyl)cyclopropane-1-carboxamide
CID 115612940
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 46384158
1-(4-bromophenyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 78845434
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]acetamide
CID 97250401
2-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 65218799
1-(4-bromophenyl)-N-pentan-3-ylcyclopentane-1-carboxamide
CID 46561555
(2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]propanoic acid
CID 119243849

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide (CID 112823540) is 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide is CC(C)C(CNC(=O)C1(c2ccc(Br)cc2)CCC1)N1CCN(C)CC1.
What is the InChIKey of 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide?
The InChIKey is ANEGCSKNWPCCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN3O/c1-16(2)19(25-13-11-24(3)12-14-25)15-23-20(26)21(9-4-10-21)17-5-7-18(22)8-6-17/h5-8,16,19H,4,9-15H2,1-3H3,(H,23,26).
What are the key properties of 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide?
1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 112823540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).