(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide

C18H21Cl2N5O2 — CID 135599757

IUPAC(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide
SMILESCC(=N\N=C\c1ccco1)/C(=N/c1ccc(N(CCCl)CCCl)cc1)NO
InChIInChI=1S/C18H21Cl2N5O2/c1-14(23-21-13-17-3-2-12-27-17)18(24-26)22-15-4-6-16(7-5-15)25(10-8-19)11-9-20/h2-7,12-13,26H,8-11H2,1H3,(H,22,24)/b21-13+,23-14+
InChIKeyMGRKHDOBPJUTPJ-WFTGYDCDSA-N
MW410.31 g/mol
LogP4.07
Rot. Bonds9

About (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide

(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide (PubChem CID 135599757) has the molecular formula C18H21Cl2N5O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide.

Molecular Properties

Compound Name(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide
PubChem CID135599757
Molecular FormulaC18H21Cl2N5O2
Molecular Weight410.31 g/mol
Exact Mass409.11
IUPAC Name(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide
SMILESCC(=N\N=C\c1ccco1)/C(=N/c1ccc(N(CCCl)CCCl)cc1)NO
InChIInChI=1S/C18H21Cl2N5O2/c1-14(23-21-13-17-3-2-12-27-17)18(24-26)22-15-4-6-16(7-5-15)25(10-8-19)11-9-20/h2-7,12-13,26H,8-11H2,1H3,(H,22,24)/b21-13+,23-14+
InChIKeyMGRKHDOBPJUTPJ-WFTGYDCDSA-N
XLogP4.07
TPSA85.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide?
The IUPAC name of (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide (CID 135599757) is (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide.
What is the SMILES notation for (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide?
The canonical SMILES for (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide is CC(=N\N=C\c1ccco1)/C(=N/c1ccc(N(CCCl)CCCl)cc1)NO.
What is the InChIKey of (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide?
The InChIKey is MGRKHDOBPJUTPJ-WFTGYDCDSA-N. The full InChI is InChI=1S/C18H21Cl2N5O2/c1-14(23-21-13-17-3-2-12-27-17)18(24-26)22-15-4-6-16(7-5-15)25(10-8-19)11-9-20/h2-7,12-13,26H,8-11H2,1H3,(H,22,24)/b21-13+,23-14+.
What are the key properties of (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide?
(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide has a molecular weight of 410.31 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-N-hydroxypropanimidamide is sourced from PubChem (CID 135599757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).