[3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C22H28N4O — CID 143432970

IUPAC[3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C2CNC(Nc3cccc(C(=O)N4CCCC4)c3)NC2)cc1
InChIInChI=1S/C22H28N4O/c1-16-7-9-17(10-8-16)19-14-23-22(24-15-19)25-20-6-4-5-18(13-20)21(27)26-11-2-3-12-26/h4-10,13,19,22-25H,2-3,11-12,14-15H2,1H3
InChIKeyJTYUALFSKWAMMZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.90
Rot. Bonds4

About [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 143432970) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID143432970
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name[3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C2CNC(Nc3cccc(C(=O)N4CCCC4)c3)NC2)cc1
InChIInChI=1S/C22H28N4O/c1-16-7-9-17(10-8-16)19-14-23-22(24-15-19)25-20-6-4-5-18(13-20)21(27)26-11-2-3-12-26/h4-10,13,19,22-25H,2-3,11-12,14-15H2,1H3
InChIKeyJTYUALFSKWAMMZ-UHFFFAOYSA-N
XLogP2.90
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157
[3-[1-(4-methylphenyl)ethylamino]phenyl]-piperidin-1-ylmethanone
CID 138042653
3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid
CID 43635181
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
N-[3-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119740159
(2S,4S)-2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 120624438
2-(methylamino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119740126
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
(2S,4S)-2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120624437
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 143432970) is [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(C2CNC(Nc3cccc(C(=O)N4CCCC4)c3)NC2)cc1.
What is the InChIKey of [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is JTYUALFSKWAMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16-7-9-17(10-8-16)19-14-23-22(24-15-19)25-20-6-4-5-18(13-20)21(27)26-11-2-3-12-26/h4-10,13,19,22-25H,2-3,11-12,14-15H2,1H3.
What are the key properties of [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 364.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(4-methylphenyl)-1,3-diazinan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143432970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).