5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

C25H34FN5O3 — CID 59862616

IUPAC5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
SMILESCN(CCCCNC(=O)Nc1cc(C(=O)N(C)C)cc(C(=O)N(C)C)c1)Cc1ccc(F)cc1
InChIInChI=1S/C25H34FN5O3/c1-29(2)23(32)19-14-20(24(33)30(3)4)16-22(15-19)28-25(34)27-12-6-7-13-31(5)17-18-8-10-21(26)11-9-18/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H2,27,28,34)
InChIKeyOSAVTYMXCGKSPK-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.26
Rot. Bonds10

About 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (PubChem CID 59862616) has the molecular formula C25H34FN5O3 and a molecular weight of 471.58 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
PubChem CID59862616
Molecular FormulaC25H34FN5O3
Molecular Weight471.58 g/mol
Exact Mass471.26
IUPAC Name5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
SMILESCN(CCCCNC(=O)Nc1cc(C(=O)N(C)C)cc(C(=O)N(C)C)c1)Cc1ccc(F)cc1
InChIInChI=1S/C25H34FN5O3/c1-29(2)23(32)19-14-20(24(33)30(3)4)16-22(15-19)28-25(34)27-12-6-7-13-31(5)17-18-8-10-21(26)11-9-18/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H2,27,28,34)
InChIKeyOSAVTYMXCGKSPK-UHFFFAOYSA-N
XLogP3.26
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-phenylurea
CID 11674321
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
CID 59862646
1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862596
N'-[(4-fluorophenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 61413181
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
6-[(4-fluorophenyl)methyl-methylamino]hexan-2-one
CID 62029803
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 143448051

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide (CID 59862616) is 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is CN(CCCCNC(=O)Nc1cc(C(=O)N(C)C)cc(C(=O)N(C)C)c1)Cc1ccc(F)cc1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?
The InChIKey is OSAVTYMXCGKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O3/c1-29(2)23(32)19-14-20(24(33)30(3)4)16-22(15-19)28-25(34)27-12-6-7-13-31(5)17-18-8-10-21(26)11-9-18/h8-11,14-16H,6-7,12-13,17H2,1-5H3,(H2,27,28,34).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide?
5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59862616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).