N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide

C25H30FN5O3 — CID 123467632

IUPACN-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide
SMILESCOc1ccc(F)c(-c2nc3cc(C(=O)NCCCC/N=C/CN)ccc3nc2OC(C)C)c1
InChIInChI=1S/C25H30FN5O3/c1-16(2)34-25-23(19-15-18(33-3)7-8-20(19)26)30-22-14-17(6-9-21(22)31-25)24(32)29-12-5-4-11-28-13-10-27/h6-9,13-16H,4-5,10-12,27H2,1-3H3,(H,29,32)/b28-13+
InChIKeyXZTZQHYCSWFFJM-XODNFHPESA-N
MW467.55 g/mol
LogP3.77
Rot. Bonds11

About N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide

N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide (PubChem CID 123467632) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide
PubChem CID123467632
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC NameN-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide
SMILESCOc1ccc(F)c(-c2nc3cc(C(=O)NCCCC/N=C/CN)ccc3nc2OC(C)C)c1
InChIInChI=1S/C25H30FN5O3/c1-16(2)34-25-23(19-15-18(33-3)7-8-20(19)26)30-22-14-17(6-9-21(22)31-25)24(32)29-12-5-4-11-28-13-10-27/h6-9,13-16H,4-5,10-12,27H2,1-3H3,(H,29,32)/b28-13+
InChIKeyXZTZQHYCSWFFJM-XODNFHPESA-N
XLogP3.77
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-5-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxyquinoxaline-6-carboxamide
CID 118463811
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
N-(2-aminoethyl)-4-propan-2-yloxybenzamide
CID 82335676
N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
CID 46371796
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
4-methoxy-N-pentylbenzamide
CID 3113360
N-[2-(4-methoxyphenoxy)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51232739
N-(4-hydroxybutyl)-4-propan-2-yloxybenzamide
CID 106843629
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxy-3-[3-(trifluoromethylsulfanyl)phenyl]quinoxaline-6-carboxamide
CID 118463636
N-heptyl-4-propan-2-yloxybenzamide
CID 4951873

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide?
The IUPAC name of N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide (CID 123467632) is N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide.
What is the SMILES notation for N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide?
The canonical SMILES for N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide is COc1ccc(F)c(-c2nc3cc(C(=O)NCCCC/N=C/CN)ccc3nc2OC(C)C)c1.
What is the InChIKey of N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide?
The InChIKey is XZTZQHYCSWFFJM-XODNFHPESA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-16(2)34-25-23(19-15-18(33-3)7-8-20(19)26)30-22-14-17(6-9-21(22)31-25)24(32)29-12-5-4-11-28-13-10-27/h6-9,13-16H,4-5,10-12,27H2,1-3H3,(H,29,32)/b28-13+.
What are the key properties of N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide?
N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethylideneamino)butyl]-3-(2-fluoro-5-methoxyphenyl)-2-propan-2-yloxyquinoxaline-6-carboxamide is sourced from PubChem (CID 123467632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).