3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

C14H21N3O3 — CID 114950105

IUPAC3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCN(CC1(O)CCOCC1)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H21N3O3/c1-17(10-14(19)6-8-20-9-7-14)13(18)16-12-4-2-11(15)3-5-12/h2-5,19H,6-10,15H2,1H3,(H,16,18)
InChIKeyLORILRBWKTUEMD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.27
Rot. Bonds3

About 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (PubChem CID 114950105) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
PubChem CID114950105
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCN(CC1(O)CCOCC1)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H21N3O3/c1-17(10-14(19)6-8-20-9-7-14)13(18)16-12-4-2-11(15)3-5-12/h2-5,19H,6-10,15H2,1H3,(H,16,18)
InChIKeyLORILRBWKTUEMD-UHFFFAOYSA-N
XLogP1.27
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950713
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951741
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
1-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-3-(2-methylpyrimidin-4-yl)urea
CID 146091052
N-(4-aminophenyl)-2-[(1-hydroxycyclopentyl)methyl-methylamino]acetamide
CID 114948014
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzamide
CID 114946931
5-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyrazine-2-carboxamide
CID 107377151
3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 60892761
3,5-dihydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105339952
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949568
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 114949579

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (CID 114950105) is 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is CN(CC1(O)CCOCC1)C(=O)Nc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The InChIKey is LORILRBWKTUEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17(10-14(19)6-8-20-9-7-14)13(18)16-12-4-2-11(15)3-5-12/h2-5,19H,6-10,15H2,1H3,(H,16,18).
What are the key properties of 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea has a molecular weight of 279.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 114950105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).