N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide

C27H26Cl2N2O3 — CID 42852869

IUPACN-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)cc2Cl)cc1)NCC1CCCO1
InChIInChI=1S/C27H26Cl2N2O3/c28-21-10-13-24(25(29)16-21)27(33)31(18-20-5-2-1-3-6-20)22-11-8-19(9-12-22)15-26(32)30-17-23-7-4-14-34-23/h1-3,5-6,8-13,16,23H,4,7,14-15,17-18H2,(H,30,32)
InChIKeyPVPKVYCJKRWBQU-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.68
Rot. Bonds8

About N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide

N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide (PubChem CID 42852869) has the molecular formula C27H26Cl2N2O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
PubChem CID42852869
Molecular FormulaC27H26Cl2N2O3
Molecular Weight497.42 g/mol
Exact Mass496.13
IUPAC NameN-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)cc2Cl)cc1)NCC1CCCO1
InChIInChI=1S/C27H26Cl2N2O3/c28-21-10-13-24(25(29)16-21)27(33)31(18-20-5-2-1-3-6-20)22-11-8-19(9-12-22)15-26(32)30-17-23-7-4-14-34-23/h1-3,5-6,8-13,16,23H,4,7,14-15,17-18H2,(H,30,32)
InChIKeyPVPKVYCJKRWBQU-UHFFFAOYSA-N
XLogP5.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[benzyl-(2-methoxyacetyl)amino]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42852868
N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide
CID 46052531
3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93329337
N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46056725
N-[(3-fluorophenyl)methyl]-3-methoxy-N-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93291337
2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1276390
1-N-benzyl-2-N-(oxolan-2-ylmethyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109133594
3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46057014
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93157232
N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]thiophene-2-carboxamide
CID 93329370
2-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113171488

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The IUPAC name of N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide (CID 42852869) is N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The canonical SMILES for N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide is O=C(Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)cc2Cl)cc1)NCC1CCCO1.
What is the InChIKey of N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The InChIKey is PVPKVYCJKRWBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O3/c28-21-10-13-24(25(29)16-21)27(33)31(18-20-5-2-1-3-6-20)22-11-8-19(9-12-22)15-26(32)30-17-23-7-4-14-34-23/h1-3,5-6,8-13,16,23H,4,7,14-15,17-18H2,(H,30,32).
What are the key properties of N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide has a molecular weight of 497.42 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 42852869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).