2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid

C14H19N3O4 — CID 62824502

IUPAC2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc([N+](=O)[O-])ccc1N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H19N3O4/c1-11-9-12(17(20)21)3-4-13(11)16-6-2-5-15(7-8-16)10-14(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyFYWVGFWFQITYKD-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.50
Rot. Bonds4

About 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824502) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824502
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc([N+](=O)[O-])ccc1N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H19N3O4/c1-11-9-12(17(20)21)3-4-13(11)16-6-2-5-15(7-8-16)10-14(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyFYWVGFWFQITYKD-UHFFFAOYSA-N
XLogP1.50
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824669
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
N-(2-fluorophenyl)-2-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]acetamide
CID 133417299
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312898
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide
CID 71865376

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid (CID 62824502) is 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid is Cc1cc([N+](=O)[O-])ccc1N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is FYWVGFWFQITYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-11-9-12(17(20)21)3-4-13(11)16-6-2-5-15(7-8-16)10-14(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).