[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea

C15H21FN4O — CID 168532134

IUPAC[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
SMILESCC1CCCN(Cc2ccc(C=NNC(N)=O)cc2F)C1
InChIInChI=1S/C15H21FN4O/c1-11-3-2-6-20(9-11)10-13-5-4-12(7-14(13)16)8-18-19-15(17)21/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H3,17,19,21)
InChIKeyRDMDLDOZXQOERM-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.06
Rot. Bonds4

About [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea

[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea (PubChem CID 168532134) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
PubChem CID168532134
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
SMILESCC1CCCN(Cc2ccc(C=NNC(N)=O)cc2F)C1
InChIInChI=1S/C15H21FN4O/c1-11-3-2-6-20(9-11)10-13-5-4-12(7-14(13)16)8-18-19-15(17)21/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H3,17,19,21)
InChIKeyRDMDLDOZXQOERM-UHFFFAOYSA-N
XLogP2.06
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]aniline
CID 169382048
[[4-(cyclopentyloxymethyl)-3-fluorophenyl]methylideneamino]urea
CID 168532079
(E)-3-[3-fluoro-4-[(3-methylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375318
[[2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methylideneamino]urea
CID 168533022
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021
3-fluoro-4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
CID 114681500
3-[3-fluoro-4-[(3-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909489
[[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea
CID 168532103
(E)-3-[3-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 102964669
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide
CID 164890408
N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide
CID 164890413
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743

Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea?
The IUPAC name of [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea (CID 168532134) is [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea?
The canonical SMILES for [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea is CC1CCCN(Cc2ccc(C=NNC(N)=O)cc2F)C1.
What is the InChIKey of [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea?
The InChIKey is RDMDLDOZXQOERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O/c1-11-3-2-6-20(9-11)10-13-5-4-12(7-14(13)16)8-18-19-15(17)21/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H3,17,19,21).
What are the key properties of [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea?
[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea has a molecular weight of 292.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea is sourced from PubChem (CID 168532134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).