3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide

C30H43N5O2 — CID 175906976

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide
SMILESCCN(c1cc(-c2ccc(N3CCN(C4CCNCC4)CC3)cc2)cc(C(N)=O)c1C)C1CCOCC1
InChIInChI=1S/C30H43N5O2/c1-3-35(27-10-18-37-19-11-27)29-21-24(20-28(22(29)2)30(31)36)23-4-6-25(7-5-23)33-14-16-34(17-15-33)26-8-12-32-13-9-26/h4-7,20-21,26-27,32H,3,8-19H2,1-2H3,(H2,31,36)
InChIKeyLQTUTKYCPAUKRT-UHFFFAOYSA-N
MW505.71 g/mol
LogP3.64
Rot. Bonds7

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide (PubChem CID 175906976) has the molecular formula C30H43N5O2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide
PubChem CID175906976
Molecular FormulaC30H43N5O2
Molecular Weight505.71 g/mol
Exact Mass505.34
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide
SMILESCCN(c1cc(-c2ccc(N3CCN(C4CCNCC4)CC3)cc2)cc(C(N)=O)c1C)C1CCOCC1
InChIInChI=1S/C30H43N5O2/c1-3-35(27-10-18-37-19-11-27)29-21-24(20-28(22(29)2)30(31)36)23-4-6-25(7-5-23)33-14-16-34(17-15-33)26-8-12-32-13-9-26/h4-7,20-21,26-27,32H,3,8-19H2,1-2H3,(H2,31,36)
InChIKeyLQTUTKYCPAUKRT-UHFFFAOYSA-N
XLogP3.64
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
CID 175138234
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
CID 145379558
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 118797746
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872340
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 159270545
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(3-methyl-2-oxo-1-piperidin-4-ylbenzimidazol-5-yl)benzamide
CID 170695181
3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
CID 155152916
N-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 76902142
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid
CID 155146808

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide (CID 175906976) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide is CCN(c1cc(-c2ccc(N3CCN(C4CCNCC4)CC3)cc2)cc(C(N)=O)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is LQTUTKYCPAUKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O2/c1-3-35(27-10-18-37-19-11-27)29-21-24(20-28(22(29)2)30(31)36)23-4-6-25(7-5-23)33-14-16-34(17-15-33)26-8-12-32-13-9-26/h4-7,20-21,26-27,32H,3,8-19H2,1-2H3,(H2,31,36).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide?
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 505.71 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 175906976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).