3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one

C22H35N3O — CID 109029569

IUPAC3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCNC3CCCCCC3)CC2)c1C
InChIInChI=1S/C22H35N3O/c1-18-8-7-11-21(19(18)2)24-14-16-25(17-15-24)22(26)12-13-23-20-9-5-3-4-6-10-20/h7-8,11,20,23H,3-6,9-10,12-17H2,1-2H3
InChIKeyYLIVNTFQFGFDPN-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.65
Rot. Bonds5

About 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one

3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 109029569) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
PubChem CID109029569
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCNC3CCCCCC3)CC2)c1C
InChIInChI=1S/C22H35N3O/c1-18-8-7-11-21(19(18)2)24-14-16-25(17-15-24)22(26)12-13-23-20-9-5-3-4-6-10-20/h7-8,11,20,23H,3-6,9-10,12-17H2,1-2H3
InChIKeyYLIVNTFQFGFDPN-UHFFFAOYSA-N
XLogP3.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cycloheptylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029809
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012790
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4875402
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 38021617
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17371349

Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one (CID 109029569) is 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCNC3CCCCCC3)CC2)c1C.
What is the InChIKey of 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is YLIVNTFQFGFDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-18-8-7-11-21(19(18)2)24-14-16-25(17-15-24)22(26)12-13-23-20-9-5-3-4-6-10-20/h7-8,11,20,23H,3-6,9-10,12-17H2,1-2H3.
What are the key properties of 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one?
3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 357.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109029569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).