4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide

C21H26N4O3 — CID 120930371

IUPAC4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)CCOCC1
InChIInChI=1S/C21H26N4O3/c22-15-21(9-11-28-12-10-21)19(26)23-14-16-5-4-8-18(13-16)25-20(27)24-17-6-2-1-3-7-17/h1-8,13H,9-12,14-15,22H2,(H,23,26)(H2,24,25,27)
InChIKeyYVQNSIMIJLJKLZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.70
Rot. Bonds6

About 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide (PubChem CID 120930371) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide
PubChem CID120930371
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)CCOCC1
InChIInChI=1S/C21H26N4O3/c22-15-21(9-11-28-12-10-21)19(26)23-14-16-5-4-8-18(13-16)25-20(27)24-17-6-2-1-3-7-17/h1-8,13H,9-12,14-15,22H2,(H,23,26)(H2,24,25,27)
InChIKeyYVQNSIMIJLJKLZ-UHFFFAOYSA-N
XLogP2.70
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]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-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120934997
4-(aminomethyl)-N-[[3-(2-methylbutanoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120923346
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120926728
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
CID 115439532
1-(aminomethyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 115453168
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
4-(aminomethyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxane-4-carboxamide
CID 120940311
3-[[[1-(aminomethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 115453144

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide (CID 120930371) is 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide is NCC1(C(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is YVQNSIMIJLJKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c22-15-21(9-11-28-12-10-21)19(26)23-14-16-5-4-8-18(13-16)25-20(27)24-17-6-2-1-3-7-17/h1-8,13H,9-12,14-15,22H2,(H,23,26)(H2,24,25,27).
What are the key properties of 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 120930371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).