1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride

C13H20Cl3N5 — CID 54609978

IUPAC1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)/N=C\c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H19Cl2N5.ClH/c1-19(13(16)17)18-10-11-2-4-12(5-3-11)20(8-6-14)9-7-15;/h2-5,10H,6-9H2,1H3,(H3,16,17);1H/b18-10-;
InChIKeyZPIGWCMMUFQBDO-LFYAFSDUSA-N
MW352.70 g/mol
LogP2.55
Rot. Bonds7

About 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride

1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride (PubChem CID 54609978) has the molecular formula C13H20Cl3N5 and a molecular weight of 352.70 g/mol. Its IUPAC name is 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride
PubChem CID54609978
Molecular FormulaC13H20Cl3N5
Molecular Weight352.70 g/mol
Exact Mass351.08
IUPAC Name1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)/N=C\c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H19Cl2N5.ClH/c1-19(13(16)17)18-10-11-2-4-12(5-3-11)20(8-6-14)9-7-15;/h2-5,10H,6-9H2,1H3,(H3,16,17);1H/b18-10-;
InChIKeyZPIGWCMMUFQBDO-LFYAFSDUSA-N
XLogP2.55
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.70
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
CID 168601273
3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 54609584
1-(ethylideneamino)-1-methylguanidine;hydrochloride
CID 129017623
N-carbamimidoyl-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 146217343
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 45127760
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide
CID 6187802
1-[(E)-(4-hydroxyphenyl)methylideneamino]-1-methylurea
CID 137257545
(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid
CID 88863016
2-[(E)-[4-(dibutylamino)phenyl]methylideneamino]guanidine
CID 87880623
4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 98574411

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride?
The IUPAC name of 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride (CID 54609978) is 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride.
What is the SMILES notation for 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride?
The canonical SMILES for 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride is Cl.[H]/N=C(\N)N(C)/N=C\c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride?
The InChIKey is ZPIGWCMMUFQBDO-LFYAFSDUSA-N. The full InChI is InChI=1S/C13H19Cl2N5.ClH/c1-19(13(16)17)18-10-11-2-4-12(5-3-11)20(8-6-14)9-7-15;/h2-5,10H,6-9H2,1H3,(H3,16,17);1H/b18-10-;.
What are the key properties of 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride?
1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride has a molecular weight of 352.70 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-methylguanidine;hydrochloride is sourced from PubChem (CID 54609978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).