[2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate

C23H28Cl2N4O5 — CID 101378810

IUPAC[2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate
SMILESCC(=O)Oc1cc(CCN)c(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1OC(C)=O
InChIInChI=1S/C23H28Cl2N4O5/c1-15(30)33-21-13-17(7-10-26)20(14-22(21)34-16(2)31)28-23(32)27-18-3-5-19(6-4-18)29(11-8-24)12-9-25/h3-6,13-14H,7-12,26H2,1-2H3,(H2,27,28,32)
InChIKeyXOEBSICJVWZAAN-UHFFFAOYSA-N
MW511.41 g/mol
LogP3.97
Rot. Bonds11

About [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate

[2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate (PubChem CID 101378810) has the molecular formula C23H28Cl2N4O5 and a molecular weight of 511.41 g/mol. Its IUPAC name is [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate
PubChem CID101378810
Molecular FormulaC23H28Cl2N4O5
Molecular Weight511.41 g/mol
Exact Mass510.14
IUPAC Name[2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate
SMILESCC(=O)Oc1cc(CCN)c(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1OC(C)=O
InChIInChI=1S/C23H28Cl2N4O5/c1-15(30)33-21-13-17(7-10-26)20(14-22(21)34-16(2)31)28-23(32)27-18-3-5-19(6-4-18)29(11-8-24)12-9-25/h3-6,13-14H,7-12,26H2,1-2H3,(H2,27,28,32)
InChIKeyXOEBSICJVWZAAN-UHFFFAOYSA-N
XLogP3.97
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate?
The IUPAC name of [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate (CID 101378810) is [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate is CC(=O)Oc1cc(CCN)c(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate?
The InChIKey is XOEBSICJVWZAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O5/c1-15(30)33-21-13-17(7-10-26)20(14-22(21)34-16(2)31)28-23(32)27-18-3-5-19(6-4-18)29(11-8-24)12-9-25/h3-6,13-14H,7-12,26H2,1-2H3,(H2,27,28,32).
What are the key properties of [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate?
[2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate has a molecular weight of 511.41 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-(2-aminoethyl)-4-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl] acetate is sourced from PubChem (CID 101378810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).