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

C13H19Cl2N5O — CID 135770307

IUPAC(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide
SMILESCC(=N\N)/C(=N/c1ccc(N(CCCl)CCCl)cc1)NO
InChIInChI=1S/C13H19Cl2N5O/c1-10(18-16)13(19-21)17-11-2-4-12(5-3-11)20(8-6-14)9-7-15/h2-5,21H,6-9,16H2,1H3,(H,17,19)/b18-10+
InChIKeyXPPHSIUSSBOFCY-VCHYOVAHSA-N
MW332.24 g/mol
LogP2.31
Rot. Bonds7

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

(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide (PubChem CID 135770307) has the molecular formula C13H19Cl2N5O and a molecular weight of 332.24 g/mol. Its IUPAC name is (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide.

Molecular Properties

Compound Name(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide
PubChem CID135770307
Molecular FormulaC13H19Cl2N5O
Molecular Weight332.24 g/mol
Exact Mass331.10
IUPAC Name(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide
SMILESCC(=N\N)/C(=N/c1ccc(N(CCCl)CCCl)cc1)NO
InChIInChI=1S/C13H19Cl2N5O/c1-10(18-16)13(19-21)17-11-2-4-12(5-3-11)20(8-6-14)9-7-15/h2-5,21H,6-9,16H2,1H3,(H,17,19)/b18-10+
InChIKeyXPPHSIUSSBOFCY-VCHYOVAHSA-N
XLogP2.31
TPSA86.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-(furan-2-ylmethylidenehydrazinylidene)-N-hydroxypropanimidamide
CID 168664830
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
N'-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-chloroethanimidamide
CID 169365065
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
4-[(bromoamino)methyl]-N,N-bis(2-chloroethyl)aniline
CID 170195813
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
CID 169189487
1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
CID 21126688
N-(2-chloroethyl)-4-methylsulfonyl-N-propylaniline
CID 55184252

Frequently Asked Questions

What is the IUPAC name of (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide?
The IUPAC name of (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide (CID 135770307) is (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide.
What is the SMILES notation for (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide?
The canonical SMILES for (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide is CC(=N\N)/C(=N/c1ccc(N(CCCl)CCCl)cc1)NO.
What is the InChIKey of (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide?
The InChIKey is XPPHSIUSSBOFCY-VCHYOVAHSA-N. The full InChI is InChI=1S/C13H19Cl2N5O/c1-10(18-16)13(19-21)17-11-2-4-12(5-3-11)20(8-6-14)9-7-15/h2-5,21H,6-9,16H2,1H3,(H,17,19)/b18-10+.
What are the key properties of (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide?
(2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide has a molecular weight of 332.24 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydrazinylidene-N-hydroxypropanimidamide is sourced from PubChem (CID 135770307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).