3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C27H36FN5O — CID 143216879

IUPAC3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILES[H]/N=C/c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(C)c1)CC2
InChIInChI=1S/C27H36FN5O/c1-20-16-24(7-9-26(20)28)30-27(34)33(11-3-10-32-14-12-31(2)13-15-32)25-8-6-22-5-4-21(19-29)17-23(22)18-25/h4-5,7,9,16-17,19,25,29H,3,6,8,10-15,18H2,1-2H3,(H,30,34)/b29-19+
InChIKeyDOJHTZMQOQXDCZ-VUTHCHCSSA-N
MW465.62 g/mol
LogP4.16
Rot. Bonds7

About 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 143216879) has the molecular formula C27H36FN5O and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID143216879
Molecular FormulaC27H36FN5O
Molecular Weight465.62 g/mol
Exact Mass465.29
IUPAC Name3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILES[H]/N=C/c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(C)c1)CC2
InChIInChI=1S/C27H36FN5O/c1-20-16-24(7-9-26(20)28)30-27(34)33(11-3-10-32-14-12-31(2)13-15-32)25-8-6-22-5-4-21(19-29)17-23(22)18-25/h4-5,7,9,16-17,19,25,29H,3,6,8,10-15,18H2,1-2H3,(H,30,34)/b29-19+
InChIKeyDOJHTZMQOQXDCZ-VUTHCHCSSA-N
XLogP4.16
TPSA62.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-Biphenyl-4-yl-2-(4-cyclohexyl-piperazin-1-yl)-ethyl]-3-(3,5-dimethyl-phenyl)-urea
CID 44400948
1-[2-(4-tert-Butyl-phenyl)-2-(4-cyclohexyl-piperazin-1-yl)-ethyl]-3-(4-fluoro-phenyl)-urea
CID 44401111
4-Naphthalen-2-ylmethyl-piperazine-1-carboxylic acid (4-fluoro-phenyl)-amide
CID 11660560
4-Naphthalen-2-ylmethyl-piperazine-1-carboxylic acid phenylamide
CID 11667358
1-[1-[(6-Fluoronaphthalen-2-yl)methyl]piperidin-4-yl]-3-phenylurea
CID 44452146
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]piperazine-1-carboxamide
CID 168265138
4-[3,5-bis(trifluoromethyl)anilino]-N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]piperidine-1-carboxamide
CID 168265145
4-(4-fluorophenyl)-N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]piperazine-1-carboxamide
CID 168265207
N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-4-[4-(trifluoromethyl)anilino]piperidine-1-carboxamide
CID 168265218
N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-4-phenyl-piperazine-1-carboxamide
CID 168265226
N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 168265242
N-(3,4-Dimethylphenyl)-4-{3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-YL}piperidine-1-carboxamide
CID 53098644

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 143216879) is 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is [H]/N=C/c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(C)c1)CC2.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is DOJHTZMQOQXDCZ-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H36FN5O/c1-20-16-24(7-9-26(20)28)30-27(34)33(11-3-10-32-14-12-31(2)13-15-32)25-8-6-22-5-4-21(19-29)17-23(22)18-25/h4-5,7,9,16-17,19,25,29H,3,6,8,10-15,18H2,1-2H3,(H,30,34)/b29-19+.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 465.62 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1-(7-methanimidoyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 143216879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).