3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide

C36H49N5O2 — CID 146604905

IUPAC3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2C)c1C)C1CCC(N)CC1
InChIInChI=1S/C36H49N5O2/c1-6-41(32-13-11-31(37)12-14-32)35-21-30(29-9-7-28(8-10-29)23-40-15-17-43-18-16-40)20-33(26(35)4)36(42)38-22-34-24(2)19-25(3)39-27(34)5/h7-10,19-21,31-32H,6,11-18,22-23,37H2,1-5H3,(H,38,42)
InChIKeyMINBYWRLVTZNAX-UHFFFAOYSA-N
MW583.82 g/mol
LogP5.84
Rot. Bonds9

About 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide

3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide (PubChem CID 146604905) has the molecular formula C36H49N5O2 and a molecular weight of 583.82 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide
PubChem CID146604905
Molecular FormulaC36H49N5O2
Molecular Weight583.82 g/mol
Exact Mass583.39
IUPAC Name3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2C)c1C)C1CCC(N)CC1
InChIInChI=1S/C36H49N5O2/c1-6-41(32-13-11-31(37)12-14-32)35-21-30(29-9-7-28(8-10-29)23-40-15-17-43-18-16-40)20-33(26(35)4)36(42)38-22-34-24(2)19-25(3)39-27(34)5/h7-10,19-21,31-32H,6,11-18,22-23,37H2,1-5H3,(H,38,42)
InChIKeyMINBYWRLVTZNAX-UHFFFAOYSA-N
XLogP5.84
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide (CID 146604905) is 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2C)c1C)C1CCC(N)CC1.
What is the InChIKey of 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide?
The InChIKey is MINBYWRLVTZNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O2/c1-6-41(32-13-11-31(37)12-14-32)35-21-30(29-9-7-28(8-10-29)23-40-15-17-43-18-16-40)20-33(26(35)4)36(42)38-22-34-24(2)19-25(3)39-27(34)5/h7-10,19-21,31-32H,6,11-18,22-23,37H2,1-5H3,(H,38,42).
What are the key properties of 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide?
3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide has a molecular weight of 583.82 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146604905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).