4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide

C17H23N3O3 — CID 120926631

IUPAC4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide
SMILESC=CCNC(=O)c1ccc(NC(=O)C2(CN)CCOCC2)cc1
InChIInChI=1S/C17H23N3O3/c1-2-9-19-15(21)13-3-5-14(6-4-13)20-16(22)17(12-18)7-10-23-11-8-17/h2-6H,1,7-12,18H2,(H,19,21)(H,20,22)
InChIKeyITTINIYAQYNNJZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.30
Rot. Bonds6

About 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide

4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide (PubChem CID 120926631) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide
PubChem CID120926631
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide
SMILESC=CCNC(=O)c1ccc(NC(=O)C2(CN)CCOCC2)cc1
InChIInChI=1S/C17H23N3O3/c1-2-9-19-15(21)13-3-5-14(6-4-13)20-16(22)17(12-18)7-10-23-11-8-17/h2-6H,1,7-12,18H2,(H,19,21)(H,20,22)
InChIKeyITTINIYAQYNNJZ-UHFFFAOYSA-N
XLogP1.30
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-N-prop-2-enylbenzamide;hydrochloride
CID 119740942
4-(aminomethyl)-N-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922928
4-(aminomethyl)-N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 120923512
4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 120917251
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-N-ethylbenzamide
CID 115452592
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
CID 115439018
4-hydrazinyl-N-prop-2-enylbenzamide
CID 138742315
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-thiophen-3-yloxane-4-carboxamide;hydrochloride
CID 120933240
4-(aminomethyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120923003

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide (CID 120926631) is 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide is C=CCNC(=O)c1ccc(NC(=O)C2(CN)CCOCC2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide?
The InChIKey is ITTINIYAQYNNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-2-9-19-15(21)13-3-5-14(6-4-13)20-16(22)17(12-18)7-10-23-11-8-17/h2-6H,1,7-12,18H2,(H,19,21)(H,20,22).
What are the key properties of 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 120926631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).