N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide

C19H26Cl2N4O3 — CID 156907253

IUPACN-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1
InChIInChI=1S/C19H26Cl2N4O3/c20-12-18(26)24-5-3-23(4-6-24)14-16-11-17(21)2-1-15(16)13-22-19(27)25-7-9-28-10-8-25/h1-2,11H,3-10,12-14H2,(H,22,27)
InChIKeyPPJDCJHMJYNHCW-UHFFFAOYSA-N
MW429.35 g/mol
LogP1.76
Rot. Bonds5

About N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide

N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide (PubChem CID 156907253) has the molecular formula C19H26Cl2N4O3 and a molecular weight of 429.35 g/mol. Its IUPAC name is N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide
PubChem CID156907253
Molecular FormulaC19H26Cl2N4O3
Molecular Weight429.35 g/mol
Exact Mass428.14
IUPAC NameN-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1
InChIInChI=1S/C19H26Cl2N4O3/c20-12-18(26)24-5-3-23(4-6-24)14-16-11-17(21)2-1-15(16)13-22-19(27)25-7-9-28-10-8-25/h1-2,11H,3-10,12-14H2,(H,22,27)
InChIKeyPPJDCJHMJYNHCW-UHFFFAOYSA-N
XLogP1.76
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide (CID 156907253) is N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide is O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1.
What is the InChIKey of N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide?
The InChIKey is PPJDCJHMJYNHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N4O3/c20-12-18(26)24-5-3-23(4-6-24)14-16-11-17(21)2-1-15(16)13-22-19(27)25-7-9-28-10-8-25/h1-2,11H,3-10,12-14H2,(H,22,27).
What are the key properties of N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide?
N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide has a molecular weight of 429.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-[[4-(2-chloroacetyl)piperazin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 156907253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).