1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea

C14H21N3O2 — CID 138971612

IUPAC1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea
SMILESC=CCCC(O)CNC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C14H21N3O2/c1-2-3-4-13(18)10-17-14(19)16-9-11-5-7-12(15)8-6-11/h2,5-8,13,18H,1,3-4,9-10,15H2,(H2,16,17,19)
InChIKeyVIQWVRDNVRUJFQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.40
Rot. Bonds7

About 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea

1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea (PubChem CID 138971612) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea
PubChem CID138971612
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea
SMILESC=CCCC(O)CNC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C14H21N3O2/c1-2-3-4-13(18)10-17-14(19)16-9-11-5-7-12(15)8-6-11/h2,5-8,13,18H,1,3-4,9-10,15H2,(H2,16,17,19)
InChIKeyVIQWVRDNVRUJFQ-UHFFFAOYSA-N
XLogP1.40
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea (CID 138971612) is 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea is C=CCCC(O)CNC(=O)NCc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea?
The InChIKey is VIQWVRDNVRUJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-3-4-13(18)10-17-14(19)16-9-11-5-7-12(15)8-6-11/h2,5-8,13,18H,1,3-4,9-10,15H2,(H2,16,17,19).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea?
1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea has a molecular weight of 263.34 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-(2-hydroxyhex-5-enyl)urea is sourced from PubChem (CID 138971612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).