2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine

C14H21N5O4 — CID 110537469

IUPAC2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
SMILESCCCCCOc1c(OC)cc(/C=N\N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O4/c1-3-4-5-6-23-13-11(19(20)21)7-10(8-12(13)22-2)9-17-18-14(15)16/h7-9H,3-6H2,1-2H3,(H4,15,16,18)/b17-9-
InChIKeyCZSJZHMFLDRAFW-MFOYZWKCSA-N
MW323.35 g/mol
LogP1.78
Rot. Bonds9

About 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine

2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine (PubChem CID 110537469) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
PubChem CID110537469
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
SMILESCCCCCOc1c(OC)cc(/C=N\N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N5O4/c1-3-4-5-6-23-13-11(19(20)21)7-10(8-12(13)22-2)9-17-18-14(15)16/h7-9H,3-6H2,1-2H3,(H4,15,16,18)/b17-9-
InChIKeyCZSJZHMFLDRAFW-MFOYZWKCSA-N
XLogP1.78
TPSA138.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
CID 110535319
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
CID 110507039
2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]guanidine
CID 168592039
2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine (CID 110537469) is 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine is CCCCCOc1c(OC)cc(/C=N\N=C(N)N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine?
The InChIKey is CZSJZHMFLDRAFW-MFOYZWKCSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-3-4-5-6-23-13-11(19(20)21)7-10(8-12(13)22-2)9-17-18-14(15)16/h7-9H,3-6H2,1-2H3,(H4,15,16,18)/b17-9-.
What are the key properties of 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine?
2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine has a molecular weight of 323.35 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 110537469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).