2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid

C18H25N3O5 — CID 122061359

IUPAC2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCCOc1cc(NC2CC(N(CC(=O)O)CC3CC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O5/c1-2-26-17-9-13(5-6-16(17)21(24)25)19-14-7-15(8-14)20(11-18(22)23)10-12-3-4-12/h5-6,9,12,14-15,19H,2-4,7-8,10-11H2,1H3,(H,22,23)
InChIKeyLLXSIZKDUHJNKJ-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.73
Rot. Bonds10

About 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid (PubChem CID 122061359) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
PubChem CID122061359
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCCOc1cc(NC2CC(N(CC(=O)O)CC3CC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O5/c1-2-26-17-9-13(5-6-16(17)21(24)25)19-14-7-15(8-14)20(11-18(22)23)10-12-3-4-12/h5-6,9,12,14-15,19H,2-4,7-8,10-11H2,1H3,(H,22,23)
InChIKeyLLXSIZKDUHJNKJ-UHFFFAOYSA-N
XLogP2.73
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061151
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
2-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305
2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077250
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086504
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid (CID 122061359) is 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid is CCOc1cc(NC2CC(N(CC(=O)O)CC3CC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid?
The InChIKey is LLXSIZKDUHJNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-2-26-17-9-13(5-6-16(17)21(24)25)19-14-7-15(8-14)20(11-18(22)23)10-12-3-4-12/h5-6,9,12,14-15,19H,2-4,7-8,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid has a molecular weight of 363.41 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).