N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide

C28H36N8O4 — CID 44514210

IUPACN-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H36N8O4/c1-19(2)40-28-33-24(32-26(34-28)36-15-17-39-18-16-36)20-5-9-22(10-6-20)30-27(38)31-23-11-7-21(8-12-23)25(37)29-13-14-35(3)4/h5-12,19H,13-18H2,1-4H3,(H,29,37)(H2,30,31,38)
InChIKeyKAAMQZKICBFHHV-UHFFFAOYSA-N
MW548.65 g/mol
LogP3.10
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide

N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 44514210) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
PubChem CID44514210
Molecular FormulaC28H36N8O4
Molecular Weight548.65 g/mol
Exact Mass548.29
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H36N8O4/c1-19(2)40-28-33-24(32-26(34-28)36-15-17-39-18-16-36)20-5-9-22(10-6-20)30-27(38)31-23-11-7-21(8-12-23)25(37)29-13-14-35(3)4/h5-12,19H,13-18H2,1-4H3,(H,29,37)(H2,30,31,38)
InChIKeyKAAMQZKICBFHHV-UHFFFAOYSA-N
XLogP3.10
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide (CID 44514210) is N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide is CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is KAAMQZKICBFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-19(2)40-28-33-24(32-26(34-28)36-15-17-39-18-16-36)20-5-9-22(10-6-20)30-27(38)31-23-11-7-21(8-12-23)25(37)29-13-14-35(3)4/h5-12,19H,13-18H2,1-4H3,(H,29,37)(H2,30,31,38).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide?
N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 548.65 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 44514210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).