2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide

C27H26ClN3O5 — CID 3154042

IUPAC2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide
SMILESCc1cccc(C)c1N(C(=O)c1ccccc1Cl)C(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C27H26ClN3O5/c1-18-6-5-7-19(2)24(18)30(26(32)22-8-3-4-9-23(22)28)27(33)25(29-14-16-36-17-15-29)20-10-12-21(13-11-20)31(34)35/h3-13,25H,14-17H2,1-2H3
InChIKeyLRWQOJYFZBJAOO-UHFFFAOYSA-N
MW507.97 g/mol
LogP5.11
Rot. Bonds6

About 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide

2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide (PubChem CID 3154042) has the molecular formula C27H26ClN3O5 and a molecular weight of 507.97 g/mol. Its IUPAC name is 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide
PubChem CID3154042
Molecular FormulaC27H26ClN3O5
Molecular Weight507.97 g/mol
Exact Mass507.16
IUPAC Name2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide
SMILESCc1cccc(C)c1N(C(=O)c1ccccc1Cl)C(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C27H26ClN3O5/c1-18-6-5-7-19(2)24(18)30(26(32)22-8-3-4-9-23(22)28)27(33)25(29-14-16-36-17-15-29)20-10-12-21(13-11-20)31(34)35/h3-13,25H,14-17H2,1-2H3
InChIKeyLRWQOJYFZBJAOO-UHFFFAOYSA-N
XLogP5.11
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide?
The IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide (CID 3154042) is 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide.
What is the SMILES notation for 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide?
The canonical SMILES for 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide is Cc1cccc(C)c1N(C(=O)c1ccccc1Cl)C(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1.
What is the InChIKey of 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide?
The InChIKey is LRWQOJYFZBJAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O5/c1-18-6-5-7-19(2)24(18)30(26(32)22-8-3-4-9-23(22)28)27(33)25(29-14-16-36-17-15-29)20-10-12-21(13-11-20)31(34)35/h3-13,25H,14-17H2,1-2H3.
What are the key properties of 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide?
2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide has a molecular weight of 507.97 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-dimethylphenyl)-N-[2-morpholin-4-yl-2-(4-nitrophenyl)acetyl]benzamide is sourced from PubChem (CID 3154042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).