3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide

C31H37ClN4O5 — CID 71130915

IUPAC3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C2C=CC(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)OC4=CC=C(Cl)CC43)=CC2)c1
InChIInChI=1S/C31H37ClN4O5/c1-33(2)30(38)24-6-4-5-23(17-24)21-7-9-22(10-8-21)27(19-35-13-15-40-16-14-35)34(3)29(37)20-36-26-18-25(32)11-12-28(26)41-31(36)39/h4-7,9-12,17,21,26-27H,8,13-16,18-20H2,1-3H3
InChIKeyRFOZWJZHGRZKND-UHFFFAOYSA-N
MW581.11 g/mol
LogP3.75
Rot. Bonds8

About 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide

3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide (PubChem CID 71130915) has the molecular formula C31H37ClN4O5 and a molecular weight of 581.11 g/mol. Its IUPAC name is 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide
PubChem CID71130915
Molecular FormulaC31H37ClN4O5
Molecular Weight581.11 g/mol
Exact Mass580.25
IUPAC Name3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C2C=CC(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)OC4=CC=C(Cl)CC43)=CC2)c1
InChIInChI=1S/C31H37ClN4O5/c1-33(2)30(38)24-6-4-5-23(17-24)21-7-9-22(10-8-21)27(19-35-13-15-40-16-14-35)34(3)29(37)20-36-26-18-25(32)11-12-28(26)41-31(36)39/h4-7,9-12,17,21,26-27H,8,13-16,18-20H2,1-3H3
InChIKeyRFOZWJZHGRZKND-UHFFFAOYSA-N
XLogP3.75
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.11
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide (CID 71130915) is 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C2C=CC(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)OC4=CC=C(Cl)CC43)=CC2)c1.
What is the InChIKey of 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide?
The InChIKey is RFOZWJZHGRZKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O5/c1-33(2)30(38)24-6-4-5-23(17-24)21-7-9-22(10-8-21)27(19-35-13-15-40-16-14-35)34(3)29(37)20-36-26-18-25(32)11-12-28(26)41-31(36)39/h4-7,9-12,17,21,26-27H,8,13-16,18-20H2,1-3H3.
What are the key properties of 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide?
3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide has a molecular weight of 581.11 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 71130915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).