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

C18H21Cl2N5O2 — CID 168664830

IUPACN'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide
SMILESCC(=NN=Cc1ccco1)/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)
InChIKeyMGRKHDOBPJUTPJ-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.07
Rot. Bonds9

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

N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide (PubChem CID 168664830) has the molecular formula C18H21Cl2N5O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide.

Molecular Properties

Compound NameN'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide
PubChem CID168664830
Molecular FormulaC18H21Cl2N5O2
Molecular Weight410.31 g/mol
Exact Mass409.11
IUPAC NameN'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide
SMILESCC(=NN=Cc1ccco1)/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)
InChIKeyMGRKHDOBPJUTPJ-UHFFFAOYSA-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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Related Compounds

(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide
CID 135770307
2-(benzylidenehydrazinylidene)-N-hydroxy-N'-(4-methylphenyl)propanimidamide
CID 168664778
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
1,2-bis[(Z)-furan-2-ylmethylideneamino]guanidine
CID 6154529
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
(E)-1-(furan-2-yl)-N-[(Z)-[2,3,5,6-tetrachloro-4-[(E)-[(Z)-furan-2-ylmethylidenehydrazinylidene]methyl]phenyl]methylideneamino]methanimine
CID 54606337
N-[(Z)-furan-2-ylmethylideneamino]-2-methylbenzamide
CID 5411378
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
CID 168601273
(E,Z)-N-[(E)-furan-2-ylmethylideneamino]-2-methyl-3-phenylprop-2-en-1-imine
CID 54606331
2-[(Z)-[(E)-furan-2-ylmethylidenehydrazinylidene]methyl]phenol
CID 135478746
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
(E)-1-(furan-2-yl)-N-trimethylsilylmethanimine
CID 10630921

Frequently Asked Questions

What is the IUPAC name of N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide?
The IUPAC name of N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide (CID 168664830) is N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide.
What is the SMILES notation for N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide?
The canonical SMILES for N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide is CC(=NN=Cc1ccco1)/C(=N/c1ccc(N(CCCl)CCCl)cc1)NO.
What is the InChIKey of N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide?
The InChIKey is MGRKHDOBPJUTPJ-UHFFFAOYSA-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).
What are the key properties of N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide?
N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(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 N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide is sourced from PubChem (CID 168664830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).