2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid

C18H23N3O7 — CID 120606367

IUPAC2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(N(CC(=O)O)C(C)=O)CC1
InChIInChI=1S/C18H23N3O7/c1-12(22)20(11-17(23)24)13-4-3-8-19(9-7-13)18(25)15-10-14(21(26)27)5-6-16(15)28-2/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,23,24)
InChIKeyXAGAYQOLCFDMIQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.53
Rot. Bonds6

About 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid (PubChem CID 120606367) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
PubChem CID120606367
Molecular FormulaC18H23N3O7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(N(CC(=O)O)C(C)=O)CC1
InChIInChI=1S/C18H23N3O7/c1-12(22)20(11-17(23)24)13-4-3-8-19(9-7-13)18(25)15-10-14(21(26)27)5-6-16(15)28-2/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,23,24)
InChIKeyXAGAYQOLCFDMIQ-UHFFFAOYSA-N
XLogP1.53
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
CID 60826876
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 55955454
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid (CID 120606367) is 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(N(CC(=O)O)C(C)=O)CC1.
What is the InChIKey of 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid?
The InChIKey is XAGAYQOLCFDMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7/c1-12(22)20(11-17(23)24)13-4-3-8-19(9-7-13)18(25)15-10-14(21(26)27)5-6-16(15)28-2/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid has a molecular weight of 393.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 120606367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).