N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide

C22H26ClN5O3 — CID 50831253

IUPACN-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCN(C)c1ccc(CNC(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C22H26ClN5O3/c1-26(2)19-9-3-16(4-10-19)13-24-20(29)14-27-11-12-28(15-21(27)30)22(31)25-18-7-5-17(23)6-8-18/h3-10H,11-15H2,1-2H3,(H,24,29)(H,25,31)
InChIKeyVCLYBIRDBPVTOF-UHFFFAOYSA-N
MW443.94 g/mol
LogP2.40
Rot. Bonds6

About N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide

N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 50831253) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
PubChem CID50831253
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC NameN-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCN(C)c1ccc(CNC(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C22H26ClN5O3/c1-26(2)19-9-3-16(4-10-19)13-24-20(29)14-27-11-12-28(15-21(27)30)22(31)25-18-7-5-17(23)6-8-18/h3-10H,11-15H2,1-2H3,(H,24,29)(H,25,31)
InChIKeyVCLYBIRDBPVTOF-UHFFFAOYSA-N
XLogP2.40
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (CID 50831253) is N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is CN(C)c1ccc(CNC(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is VCLYBIRDBPVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-26(2)19-9-3-16(4-10-19)13-24-20(29)14-27-11-12-28(15-21(27)30)22(31)25-18-7-5-17(23)6-8-18/h3-10H,11-15H2,1-2H3,(H,24,29)(H,25,31).
What are the key properties of N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50831253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).