1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea

C13H20N4O2 — CID 135509172

IUPAC1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESCN(C)CCCNC(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C13H20N4O2/c1-17(2)9-3-8-14-13(19)16-15-10-11-4-6-12(18)7-5-11/h4-7,10,18H,3,8-9H2,1-2H3,(H2,14,16,19)/b15-10+
InChIKeyWXBUAOCBGGEJQV-XNTDXEJSSA-N
MW264.33 g/mol
LogP0.98
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea

1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (PubChem CID 135509172) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
PubChem CID135509172
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESCN(C)CCCNC(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C13H20N4O2/c1-17(2)9-3-8-14-13(19)16-15-10-11-4-6-12(18)7-5-11/h4-7,10,18H,3,8-9H2,1-2H3,(H2,14,16,19)/b15-10+
InChIKeyWXBUAOCBGGEJQV-XNTDXEJSSA-N
XLogP0.98
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]urea
CID 135458727
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
4-Hydroxybenzaldehyde semicarbazone
CID 135400267
2-[(2-Hydroxyphenyl)methylene]-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]hydrazinecarboxamide
CID 335340
1-cyclohexyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea
CID 6902552
4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid
CID 135589791
1-hydroxy-3-[(E)-(4-hydroxyphenyl)methyleneamino]urea
CID 136126601
2-[(4-Hydroxyphenyl)methylene]hydrazinecarboxamide
CID 219823
4-hydroxybenzaldehyde N-allylthiosemicarbazone
CID 135459009
6-[[(E)-(4-hydroxyphenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione
CID 156021015
1,3-Bis[(4-hydroxyphenyl)methylideneamino]urea
CID 241429
3-ethyl-4-[(E)-(2-hydroxyphenyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135505140

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (CID 135509172) is 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is CN(C)CCCNC(=O)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is WXBUAOCBGGEJQV-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-17(2)9-3-8-14-13(19)16-15-10-11-4-6-12(18)7-5-11/h4-7,10,18H,3,8-9H2,1-2H3,(H2,14,16,19)/b15-10+.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 264.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135509172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).