N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine

C20H23N5O4 — CID 110511910

IUPACN-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
SMILESCCCOc1c(OCC)cc(/C=N\Nc2nc3ccc(C)cc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O4/c1-4-8-29-19-17(25(26)27)10-14(11-18(19)28-5-2)12-21-24-20-22-15-7-6-13(3)9-16(15)23-20/h6-7,9-12H,4-5,8H2,1-3H3,(H2,22,23,24)/b21-12-
InChIKeyZNTGMSPONPZJBC-MTJSOVHGSA-N
MW397.44 g/mol
LogP4.41
Rot. Bonds9

About N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine

N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine (PubChem CID 110511910) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
PubChem CID110511910
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
SMILESCCCOc1c(OCC)cc(/C=N\Nc2nc3ccc(C)cc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O4/c1-4-8-29-19-17(25(26)27)10-14(11-18(19)28-5-2)12-21-24-20-22-15-7-6-13(3)9-16(15)23-20/h6-7,9-12H,4-5,8H2,1-3H3,(H2,22,23,24)/b21-12-
InChIKeyZNTGMSPONPZJBC-MTJSOVHGSA-N
XLogP4.41
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511895
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787031
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787628
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511818
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110512019
2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788619
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine (CID 110511910) is N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine is CCCOc1c(OCC)cc(/C=N\Nc2nc3ccc(C)cc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine?
The InChIKey is ZNTGMSPONPZJBC-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-4-8-29-19-17(25(26)27)10-14(11-18(19)28-5-2)12-21-24-20-22-15-7-6-13(3)9-16(15)23-20/h6-7,9-12H,4-5,8H2,1-3H3,(H2,22,23,24)/b21-12-.
What are the key properties of N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine?
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine has a molecular weight of 397.44 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 110511910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).