4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide

C15H21N3O5 — CID 120927015

IUPAC4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C15H21N3O5/c1-22-13-3-2-12(18(20)21)8-11(13)9-17-14(19)15(10-16)4-6-23-7-5-15/h2-3,8H,4-7,9-10,16H2,1H3,(H,17,19)
InChIKeyCXYVXFQBJPPFAW-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.98
Rot. Bonds6

About 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide (PubChem CID 120927015) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
PubChem CID120927015
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C15H21N3O5/c1-22-13-3-2-12(18(20)21)8-11(13)9-17-14(19)15(10-16)4-6-23-7-5-15/h2-3,8H,4-7,9-10,16H2,1H3,(H,17,19)
InChIKeyCXYVXFQBJPPFAW-UHFFFAOYSA-N
XLogP0.98
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.98
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

4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
CID 115439532
1-(aminomethyl)-N-[(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 115182668
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
[3-[(2-methoxy-5-nitrophenyl)methyl]oxolan-3-yl]methanamine
CID 65393020
4-(aminomethyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]oxane-4-carboxamide
CID 120919849
4-amino-N-[(2,5-dimethoxyphenyl)methyl]oxane-4-carboxamide
CID 115294665
4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
CID 107744257
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120930060
4-(aminomethyl)-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]oxane-4-carboxamide
CID 120922707

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide (CID 120927015) is 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide is COc1ccc([N+](=O)[O-])cc1CNC(=O)C1(CN)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide?
The InChIKey is CXYVXFQBJPPFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-22-13-3-2-12(18(20)21)8-11(13)9-17-14(19)15(10-16)4-6-23-7-5-15/h2-3,8H,4-7,9-10,16H2,1H3,(H,17,19).
What are the key properties of 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 120927015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).