N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide

C26H23Cl2N3O4 — CID 50988924

IUPACN-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide
SMILESO=C(COc1ccc2c(=O)c3ccccc3oc2c1)N/N=C/c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C26H23Cl2N3O4/c27-11-13-31(14-12-28)19-7-5-18(6-8-19)16-29-30-25(32)17-34-20-9-10-22-24(15-20)35-23-4-2-1-3-21(23)26(22)33/h1-10,15-16H,11-14,17H2,(H,30,32)/b29-16+
InChIKeyNYHONCZXWSEFDJ-MUFRIFMGSA-N
MW512.39 g/mol
LogP4.76
Rot. Bonds10

About N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide

N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide (PubChem CID 50988924) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide
PubChem CID50988924
Molecular FormulaC26H23Cl2N3O4
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC NameN-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide
SMILESO=C(COc1ccc2c(=O)c3ccccc3oc2c1)N/N=C/c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C26H23Cl2N3O4/c27-11-13-31(14-12-28)19-7-5-18(6-8-19)16-29-30-25(32)17-34-20-9-10-22-24(15-20)35-23-4-2-1-3-21(23)26(22)33/h1-10,15-16H,11-14,17H2,(H,30,32)/b29-16+
InChIKeyNYHONCZXWSEFDJ-MUFRIFMGSA-N
XLogP4.76
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 9412255
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 9412099
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 9412335
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide
CID 6187802
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 5356575
2-(2,6-dimethylphenoxy)-N-[[4-(dipropylamino)phenyl]methylideneamino]acetamide
CID 71950785
2-phenoxy-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663646
2-[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3290188
N-[(4-bromophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 3610097
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide
CID 6901085

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide?
The IUPAC name of N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide (CID 50988924) is N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide.
What is the SMILES notation for N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide?
The canonical SMILES for N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide is O=C(COc1ccc2c(=O)c3ccccc3oc2c1)N/N=C/c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide?
The InChIKey is NYHONCZXWSEFDJ-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c27-11-13-31(14-12-28)19-7-5-18(6-8-19)16-29-30-25(32)17-34-20-9-10-22-24(15-20)35-23-4-2-1-3-21(23)26(22)33/h1-10,15-16H,11-14,17H2,(H,30,32)/b29-16+.
What are the key properties of N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide?
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide has a molecular weight of 512.39 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(9-oxoxanthen-3-yl)oxyacetamide is sourced from PubChem (CID 50988924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).