2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid

C24H30FN7O3 — CID 69112006

IUPAC2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid
SMILESCCc1c(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)cc(-c2nnnn2C)cc1C(=O)O
InChIInChI=1S/C24H30FN7O3/c1-4-19-20(23(33)34)13-17(22-28-29-30-32(22)3)14-21(19)27-24(35)26-11-5-6-12-31(2)15-16-7-9-18(25)10-8-16/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,33,34)(H2,26,27,35)
InChIKeyNYGGAVKQXSTWPT-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.31
Rot. Bonds11

About 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid

2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid (PubChem CID 69112006) has the molecular formula C24H30FN7O3 and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid
PubChem CID69112006
Molecular FormulaC24H30FN7O3
Molecular Weight483.55 g/mol
Exact Mass483.24
IUPAC Name2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid
SMILESCCc1c(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)cc(-c2nnnn2C)cc1C(=O)O
InChIInChI=1S/C24H30FN7O3/c1-4-19-20(23(33)34)13-17(22-28-29-30-32(22)3)14-21(19)27-24(35)26-11-5-6-12-31(2)15-16-7-9-18(25)10-8-16/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,33,34)(H2,26,27,35)
InChIKeyNYGGAVKQXSTWPT-UHFFFAOYSA-N
XLogP3.31
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862596
1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862603
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
CID 59862646
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-phenylurea
CID 11674321
1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
CID 69224343
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 59862641
5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
CID 59862616
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 143448051
1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862593
1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69111932

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid?
The IUPAC name of 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid (CID 69112006) is 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid.
What is the SMILES notation for 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid?
The canonical SMILES for 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid is CCc1c(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)cc(-c2nnnn2C)cc1C(=O)O.
What is the InChIKey of 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid?
The InChIKey is NYGGAVKQXSTWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O3/c1-4-19-20(23(33)34)13-17(22-28-29-30-32(22)3)14-21(19)27-24(35)26-11-5-6-12-31(2)15-16-7-9-18(25)10-8-16/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,33,34)(H2,26,27,35).
What are the key properties of 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid?
2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid is sourced from PubChem (CID 69112006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).