2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

C32H36Cl2N4O4 — CID 20601180

IUPAC2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCN(C)CCN(Cc1ccccc1)C(=O)c1ccccc1CN1CC(CC(=O)O)CN(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C32H36Cl2N4O4/c1-35(2)14-15-36(18-23-8-4-3-5-9-23)31(41)28-11-7-6-10-25(28)21-37-19-24(16-30(39)40)20-38(32(37)42)22-26-12-13-27(33)17-29(26)34/h3-13,17,24H,14-16,18-22H2,1-2H3,(H,39,40)
InChIKeyVAELWIIKWGCEGH-UHFFFAOYSA-N
MW611.57 g/mol
LogP5.73
Rot. Bonds12

About 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601180) has the molecular formula C32H36Cl2N4O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID20601180
Molecular FormulaC32H36Cl2N4O4
Molecular Weight611.57 g/mol
Exact Mass610.21
IUPAC Name2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCN(C)CCN(Cc1ccccc1)C(=O)c1ccccc1CN1CC(CC(=O)O)CN(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C32H36Cl2N4O4/c1-35(2)14-15-36(18-23-8-4-3-5-9-23)31(41)28-11-7-6-10-25(28)21-37-19-24(16-30(39)40)20-38(32(37)42)22-26-12-13-27(33)17-29(26)34/h3-13,17,24H,14-16,18-22H2,1-2H3,(H,39,40)
InChIKeyVAELWIIKWGCEGH-UHFFFAOYSA-N
XLogP5.73
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
CID 18768622
methyl 2-[[3-[(2,4-dichlorophenyl)methyl]-5-(2-methoxy-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzoate
CID 20601286
2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
CID 20601103
2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
CID 18768583
2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768502
2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768623
2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate
CID 158768720
3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325321
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362600
N-benzyl-2-[(2,4-dichlorophenyl)methylamino]acetamide
CID 60647537
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-ethylpropanamide
CID 132659751
N-[1-[2-[benzyl(ethyl)carbamoyl]phenyl]piperidin-4-yl]-2,4-dichlorobenzamide
CID 42848423

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601180) is 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is CN(C)CCN(Cc1ccccc1)C(=O)c1ccccc1CN1CC(CC(=O)O)CN(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is VAELWIIKWGCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4/c1-35(2)14-15-36(18-23-8-4-3-5-9-23)31(41)28-11-7-6-10-25(28)21-37-19-24(16-30(39)40)20-38(32(37)42)22-26-12-13-27(33)17-29(26)34/h3-13,17,24H,14-16,18-22H2,1-2H3,(H,39,40).
What are the key properties of 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 611.57 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).