benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate

C22H29N3O4 — CID 175391276

IUPACbenzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate
SMILESCOc1ccc(CNO)cc1.NC(=O)c1ccccc1.NCc1ccccc1.O
InChIInChI=1S/C8H11NO2.C7H7NO.C7H9N.H2O/c1-11-8-4-2-7(3-5-8)6-9-10;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;/h2-5,9-10H,6H2,1H3;1-5H,(H2,8,9);1-5H,6,8H2;1H2
InChIKeyQNNPPDOIQHTIKV-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.28
Rot. Bonds5

About benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate

benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate (PubChem CID 175391276) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate.

Molecular Properties

Compound Namebenzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate
PubChem CID175391276
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namebenzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate
SMILESCOc1ccc(CNO)cc1.NC(=O)c1ccccc1.NCc1ccccc1.O
InChIInChI=1S/C8H11NO2.C7H7NO.C7H9N.H2O/c1-11-8-4-2-7(3-5-8)6-9-10;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;/h2-5,9-10H,6H2,1H3;1-5H,(H2,8,9);1-5H,6,8H2;1H2
InChIKeyQNNPPDOIQHTIKV-UHFFFAOYSA-N
XLogP2.28
TPSA142.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-methoxyphenyl)ethylamino]methyl]benzamide
CID 28574208
4-[4-[(benzylamino)methyl]phenoxy]benzamide
CID 59730151
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
4-[(4-methoxyphenyl)methylsulfamoyl]benzamide
CID 27186990
[4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934531
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
(4-methoxyphenyl)phosphonic acid;phenylmethanamine
CID 44889970
4-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 11673420
4-(aminomethyl)-N-(3-methoxyphenyl)benzamide
CID 16796099
4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzamide
CID 7931288
N-[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]hydroxylamine
CID 134108535

Frequently Asked Questions

What is the IUPAC name of benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate?
The IUPAC name of benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate (CID 175391276) is benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate.
What is the SMILES notation for benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate?
The canonical SMILES for benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate is COc1ccc(CNO)cc1.NC(=O)c1ccccc1.NCc1ccccc1.O.
What is the InChIKey of benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate?
The InChIKey is QNNPPDOIQHTIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C7H7NO.C7H9N.H2O/c1-11-8-4-2-7(3-5-8)6-9-10;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;/h2-5,9-10H,6H2,1H3;1-5H,(H2,8,9);1-5H,6,8H2;1H2.
What are the key properties of benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate?
benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate has a molecular weight of 399.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;N-[(4-methoxyphenyl)methyl]hydroxylamine;phenylmethanamine;hydrate is sourced from PubChem (CID 175391276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).