3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

C31H43N5O3 — CID 70904655

IUPAC3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCCN(c1cc(-c2c(C)noc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C31H43N5O3/c1-9-36(25-12-10-24(11-13-25)35(7)8)28-16-23(29-21(5)34-39-22(29)6)15-26(20(28)4)30(37)32-17-27-18(2)14-19(3)33-31(27)38/h14-16,24-25H,9-13,17H2,1-8H3,(H,32,37)(H,33,38)
InChIKeyPEBCQIHYGVTXHS-UHFFFAOYSA-N
MW533.72 g/mol
LogP5.20
Rot. Bonds8

About 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 70904655) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
PubChem CID70904655
Molecular FormulaC31H43N5O3
Molecular Weight533.72 g/mol
Exact Mass533.34
IUPAC Name3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCCN(c1cc(-c2c(C)noc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C31H43N5O3/c1-9-36(25-12-10-24(11-13-25)35(7)8)28-16-23(29-21(5)34-39-22(29)6)15-26(20(28)4)30(37)32-17-27-18(2)14-19(3)33-31(27)38/h14-16,24-25H,9-13,17H2,1-8H3,(H,32,37)(H,33,38)
InChIKeyPEBCQIHYGVTXHS-UHFFFAOYSA-N
XLogP5.20
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 70904655) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is CCN(c1cc(-c2c(C)noc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is PEBCQIHYGVTXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-9-36(25-12-10-24(11-13-25)35(7)8)28-16-23(29-21(5)34-39-22(29)6)15-26(20(28)4)30(37)32-17-27-18(2)14-19(3)33-31(27)38/h14-16,24-25H,9-13,17H2,1-8H3,(H,32,37)(H,33,38).
What are the key properties of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 533.72 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 70904655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).