1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea

C26H31FN4O — CID 42706509

IUPAC1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea
SMILESCc1ccc(NC(=O)N(CCCCCCNc2ccccn2)Cc2ccccc2F)cc1
InChIInChI=1S/C26H31FN4O/c1-21-13-15-23(16-14-21)30-26(32)31(20-22-10-4-5-11-24(22)27)19-9-3-2-7-17-28-25-12-6-8-18-29-25/h4-6,8,10-16,18H,2-3,7,9,17,19-20H2,1H3,(H,28,29)(H,30,32)
InChIKeySKYLDLAFTQCXLY-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.24
Rot. Bonds11

About 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea

1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea (PubChem CID 42706509) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea
PubChem CID42706509
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea
SMILESCc1ccc(NC(=O)N(CCCCCCNc2ccccn2)Cc2ccccc2F)cc1
InChIInChI=1S/C26H31FN4O/c1-21-13-15-23(16-14-21)30-26(32)31(20-22-10-4-5-11-24(22)27)19-9-3-2-7-17-28-25-12-6-8-18-29-25/h4-6,8,10-16,18H,2-3,7,9,17,19-20H2,1H3,(H,28,29)(H,30,32)
InChIKeySKYLDLAFTQCXLY-UHFFFAOYSA-N
XLogP6.24
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-[6-(pyridin-2-ylamino)hexyl]cyclobutanecarboxamide
CID 42706505
ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate
CID 42707860
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
2-amino-2-(4-methylphenyl)-N-[4-(pyridin-2-ylamino)butyl]acetamide;dihydrochloride
CID 120670104
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
1-phenyl-3-[4-(pyridin-2-ylamino)butyl]urea
CID 51108284
1-ethyl-1-[(2-methylphenyl)methyl]-3-pyridin-2-ylurea
CID 47267033
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122019066
N'-[(4-methylphenyl)methyl]-N'-[2-(pyridin-2-ylamino)ethyl]ethane-1,2-diamine
CID 143629280
N-(5-chloropentyl)pyridin-2-amine
CID 107320546
2-(2-fluorophenyl)-N-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 112982178

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea (CID 42706509) is 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea is Cc1ccc(NC(=O)N(CCCCCCNc2ccccn2)Cc2ccccc2F)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea?
The InChIKey is SKYLDLAFTQCXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-21-13-15-23(16-14-21)30-26(32)31(20-22-10-4-5-11-24(22)27)19-9-3-2-7-17-28-25-12-6-8-18-29-25/h4-6,8,10-16,18H,2-3,7,9,17,19-20H2,1H3,(H,28,29)(H,30,32).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea?
1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea has a molecular weight of 434.56 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea is sourced from PubChem (CID 42706509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).